Mrv0541 05061309542D
11 10 0 0 0 0 999 V2000
-4.6993 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7309 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2704 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5559 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8414 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1270 -0.3020 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
1.0164 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0164 -1.5395 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -0.3020 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 2 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 2 1 0 0 0 0
10 9 2 0 0 0 0
11 8 1 0 0 0 0
11 9 1 0 0 0 0
M END
> <DATABASE_ID>
FDB016731
> <DATABASE_NAME>
foodb
> <SMILES>
CCC\C=C\CCOC(C)=O
> <INCHI_IDENTIFIER>
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-11-9(2)10/h5-6H,3-4,7-8H2,1-2H3/b6-5+
> <INCHI_KEY>
AAYIYWGTGAUKQY-AATRIKPKSA-N
> <FORMULA>
C9H16O2
> <MOLECULAR_WEIGHT>
156.2221
> <EXACT_MASS>
156.115029756
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
18.831561093034445
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(3E)-hept-3-en-1-yl acetate
> <ALOGPS_LOGP>
3.07
> <JCHEM_LOGP>
2.218231694666666
> <ALOGPS_LOGS>
-2.60
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.994485564714685
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
46.20600000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
3.95e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(3E)-hept-3-en-1-yl acetate
> <JCHEM_VEBER_RULE>
1
> <FOODB_ID>
FDB016731
> <GENERIC_NAME>
(E)-3-Heptenyl acetate
$$$$