Mrv1652303202019002D
13 12 0 0 0 0 999 V2000
3.5211 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 2.0329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 3 1 0 0 0 0
5 4 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 2 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
M END
> <DATABASE_ID>
CDB000272
> <DATABASE_NAME>
CDB
> <SMILES>
CCCCCCCCCCC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3
> <INCHI_KEY>
LSKONYYRONEBKA-UHFFFAOYSA-N
> <FORMULA>
C12H24O
> <MOLECULAR_WEIGHT>
184.3184
> <EXACT_MASS>
184.18271539
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
24.774488586200636
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
dodecan-2-one
> <ALOGPS_LOGP>
4.74
> <JCHEM_LOGP>
4.363364975333334
> <ALOGPS_LOGS>
-4.84
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.64344776069631
> <JCHEM_PKA_STRONGEST_BASIC>
-7.270866249933755
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
57.6297
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.65e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl decyl ketone
> <JCHEM_VEBER_RULE>
1
> <Cannabis Database ID>
CDB000272
> <GENERIC_NAME>
Dodecanone-2
$$$$