Mrv0541 02241220492D
11 11 0 0 1 0 999 V2000
2.1749 1.5607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 1.1482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7460 1.5606 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7460 2.3856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 1.1481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 0.3232 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7460 -0.0893 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7460 -0.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 -1.3268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -1.3269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4604 0.3231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
2 3 1 0 0 0 0
3 4 1 1 0 0 0
3 5 1 0 0 0 0
5 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 6 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
7 11 1 0 0 0 0
2 11 1 0 0 0 0
M END
> <DATABASE_ID>
FDB003846
> <DATABASE_NAME>
foodb
> <SMILES>
C[C@@H]1CC[C@H](CC1=O)C(C)=C
> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(11)6-9/h8-9H,1,4-6H2,2-3H3/t8-,9-/m1/s1
> <INCHI_KEY>
AZOCECCLWFDTAP-RKDXNWHRSA-N
> <FORMULA>
C10H16O
> <MOLECULAR_WEIGHT>
152.2334
> <EXACT_MASS>
152.120115134
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.264563651340097
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,5R)-2-methyl-5-(prop-1-en-2-yl)cyclohexan-1-one
> <ALOGPS_LOGP>
2.39
> <JCHEM_LOGP>
2.7021415896666667
> <ALOGPS_LOGS>
-2.43
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.417010667910883
> <JCHEM_POLAR_SURFACE_AREA>
17.07
> <JCHEM_REFRACTIVITY>
46.2976
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.61e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(+)-dihydrocarvone
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB003846
> <GENERIC_NAME>
D-(+)-dihydrocarvone
$$$$