Showing Compound Card for Acequinocyl (CDB006302)

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Record Information
Version1.0
Created at2020-07-28 20:26:02 UTC
Updated at2020-11-18 16:40:17 UTC
CannabisDB IDCDB006302
Secondary Accession NumbersNot Available
Cannabis Compound Identification
Common NameAcequinocyl
Descriptionacequinocyl belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). acequinocyl is an extremely weak basic (essentially neutral) compound (based on its pKa). An acetate ester consisting of 1,4-naphthoquinone bearing acetoxy and dodecyl substituents at positions 2 and 3 respectively.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
2-(Acetyloxy)-3-dodecyl-1,4-naphthalenedioneChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetateChEBI
3-Dodecyl-2-hydroxy-1,4-naphthoquinone acetic acidGenerator
3-Dodecyl-1,4-dihydro-1,4-dioxo-2-naphthylacetateMeSH
(3-Dodecyl-1,4-dioxonaphthalen-2-yl) acetic acidGenerator
AcequinocylMeSH
Chemical FormulaC24H32O4
Average Molecular Weight384.516
Monoisotopic Molecular Weight384.23005951
IUPAC Name3-dodecyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl acetate
Traditional Nameacequinocyl
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCC1=C(OC(C)=O)C(=O)C2=CC=CC=C2C1=O
InChI Identifier
InChI=1S/C24H32O4/c1-3-4-5-6-7-8-9-10-11-12-17-21-22(26)19-15-13-14-16-20(19)23(27)24(21)28-18(2)25/h13-16H,3-12,17H2,1-2H3
InChI KeyQDRXWCAVUNHOGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthoquinones
Direct ParentNaphthoquinones
Alternative Parents
Substituents
  • Naphthoquinone
  • Aryl ketone
  • Quinone
  • Enol ester
  • Ketone
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
Ontology
Not Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
logPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP6.63ALOGPS
logP6.17ChemAxon
logS-6.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area60.44 ŲChemAxon
Rotatable Bond Count13ChemAxon
Refractivity112.27 m³·mol⁻¹ChemAxon
Polarizability46.1 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAcequinocyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000l-0009000000-ea5718141f72311264482016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0ar3-3649000000-ff3da0667663a551e65d2016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-004l-4911000000-f79fd34c95275eabc1742016-08-02View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001l-2009000000-079d947588e0d90719a12016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-3019000000-66080c9b0eda7ec2fc412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4l-9313000000-4dfd576c5eee4a8487472016-08-03View 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 IDC18535
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound93315
PDB IDNot Available
ChEBI ID38592
References
General ReferencesNot Available