Mrv0541 05061308262D
14 13 0 0 0 0 999 V2000
-4.8395 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 -3.6829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3052 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6961 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4105 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5526 -2.4454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1618 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1250 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8763 -2.4454 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 8 1 0 0 0 0
10 1 1 0 0 0 0
10 2 1 0 0 0 0
10 6 1 0 0 0 0
11 3 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 4 1 0 0 0 0
13 12 2 0 0 0 0
14 9 1 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
FDB014086
> <DATABASE_NAME>
foodb
> <SMILES>
CC(C)CCCC(C)CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C12H24O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h10-11H,5-9H2,1-4H3
> <INCHI_KEY>
XFPXWDJICXBWRU-UHFFFAOYSA-N
> <FORMULA>
C12H24O2
> <MOLECULAR_WEIGHT>
200.3178
> <EXACT_MASS>
200.177630012
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
25.22530921518646
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3,7-dimethyloctyl acetate
> <ALOGPS_LOGP>
4.60
> <JCHEM_LOGP>
3.598760208999999
> <ALOGPS_LOGS>
-4.54
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.993832178440366
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
58.78760000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
8
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.77e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethyloctyl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB014086
> <GENERIC_NAME>
(R)-Dihydrocitronellol acetate
$$$$