Showing Compound Card for 1-(1,3-Dimethyl-3-cyclohexen-1-yl)-ethanone (CDB000699)

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Record Information
Version1.0
Created at2020-03-19 00:51:48 UTC
Updated at2020-11-18 16:35:26 UTC
CannabisDB IDCDB000699
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common Name1-(1,3-Dimethyl-3-cyclohexen-1-yl)-ethanone
Description1-(1,3-Dimethyl-3-cyclohexen-1-yl)ethanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 1-(1,3-Dimethyl-3-cyclohexen-1-yl)ethanone has been identified in cannabis seed oil (0.89 - 2.75 µg/g) (PMID: 29783790 ), the essential oil from Turnera diffusa (damiana) (PMID: 28237475 ), Nepeta curviflora Boiss.(0.58% relative to total oil constituents) (DOI: 10.1080/0972060X.2017.1407678) and the essential oil from Artemisia Judaica (wormwood) (0.35% relative to total oil constituents) (DOI: 10.12692/ijb/10.1.16-23).
Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H16O
Average Molecular Weight152.24
Monoisotopic Molecular Weight152.1201
IUPAC Name1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethan-1-one
Traditional Name1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethanone
CAS Registry NumberNot Available
SMILES
CC(=O)[C@]1(C)CCC=C(C)C1
InChI Identifier
InChI=1S/C10H16O/c1-8-5-4-6-10(3,7-8)9(2)11/h5H,4,6-7H2,1-3H3/t10-/m1/s1
InChI KeyNGMHFVSDLMVOLY-SNVBAGLBSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentKetones
Alternative Parents
Substituents
  • Ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not Available
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.4ALOGPS
logP2.66ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)19.3ChemAxon
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity47.3 m³·mol⁻¹ChemAxon
Polarizability17.96 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS1-(1,3-Dimethyl-3-cyclohexen-1-yl)-ethanone, 1 TMS, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available2020-06-30View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available2020-06-30View Spectrum
NMRNot Available
Pathways
Pathways
Protein Targets
EnzymesNot Available
TransportersNot Available
Metal BindingsNot Available
ReceptorsNot Available
Transcriptional FactorsNot Available
Concentrations Data
Not Available
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
References
General References
  1. Pavlovic R, Nenna G, Calvi L, Panseri S, Borgonovo G, Giupponi L, Cannazza G, Giorgi A: Quality Traits of "Cannabidiol Oils": Cannabinoids Content, Terpene Fingerprint and Oxidation Stability of European Commercially Available Preparations. Molecules. 2018 May 20;23(5). pii: molecules23051230. doi: 10.3390/molecules23051230. [PubMed:29783790 ]
  2. Urbizu-Gonzalez AL, Castillo-Ruiz O, Martinez-Avila GC, Torres-Castillo JA: Natural variability of essential oil and antioxidants in the medicinal plant Turnera diffusa. Asian Pac J Trop Med. 2017 Feb;10(2):121-125. doi: 10.1016/j.apjtm.2017.01.013. Epub 2017 Jan 20. [PubMed:28237475 ]