Mrv0541 05061309372D
14 13 0 0 0 0 999 V2000
-5.5539 -2.8579 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
-4.8395 -2.4454 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
-3.4105 -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
-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
1.5908 -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 -3.6829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2671 -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
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
9 8 1 0 0 0 0
10 2 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 10 2 0 0 0 0
13 11 2 0 0 0 0
14 9 1 0 0 0 0
14 10 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016177
> <DATABASE_NAME>
foodb
> <SMILES>
CCCCCCC(=O)CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3
> <INCHI_KEY>
SIDKXKCKKVBGMY-UHFFFAOYSA-N
> <FORMULA>
C11H20O3
> <MOLECULAR_WEIGHT>
200.2747
> <EXACT_MASS>
200.141244506
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_AVERAGE_POLARIZABILITY>
23.70455336113594
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-oxononyl acetate
> <ALOGPS_LOGP>
2.44
> <JCHEM_LOGP>
2.4459804159999994
> <ALOGPS_LOGS>
-2.85
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_ACIDIC>
18.558510158723468
> <JCHEM_PKA_STRONGEST_BASIC>
-6.847748182616165
> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005
> <JCHEM_REFRACTIVITY>
54.77880000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.85e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-oxononyl acetate
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB016177
> <GENERIC_NAME>
3-Nonanon-1-yl acetate
$$$$