Mrv1533007131513492D
12 11 0 0 0 0 999 V2000
-2.8875 -2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8875 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6500 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4750 -1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 1 0 0 0 0
7 5 1 0 0 0 0
9 1 1 0 0 0 0
9 2 1 0 0 0 0
9 6 2 0 0 0 0
10 3 1 0 0 0 0
10 7 1 0 0 0 0
10 8 2 0 0 0 0
11 4 1 0 0 0 0
8 11 1 4 0 0 0
12 11 2 0 0 0 0
M END
> <DATABASE_ID>
FDB009322
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)=CCCC(C)=CC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8H,5,7H2,1-4H3
> <INCHI_KEY>
QAFYGHBGWCPRCI-UHFFFAOYSA-N
> <FORMULA>
C11H18O
> <MOLECULAR_WEIGHT>
166.264
> <EXACT_MASS>
166.1357652
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
30
> <JCHEM_AVERAGE_POLARIZABILITY>
20.56176455739417
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
4,8-dimethylnona-3,7-dien-2-one
> <ALOGPS_LOGP>
3.69
> <JCHEM_LOGP>
3.152283356666667
> <ALOGPS_LOGS>
-2.67
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
19.769692227214787
> <JCHEM_PKA_STRONGEST_BASIC>
-4.419398697263616
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
54.6006
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.53e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
4,8-dimethylnona-3,7-dien-2-one
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB009322
> <GENERIC_NAME>
4,8-Dimethyl-3,7-nonadien-2-one, cis-
$$$$