Mrv0541 05061305402D
16 15 0 0 0 0 999 V2000
2.2836 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 4.6184 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9980 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 3.7934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7125 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4270 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1414 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8559 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5704 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2849 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9993 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7138 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4283 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 2.5559 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8572 2.1434 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1427 3.3809 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3 1 1 0 0 0 0
4 2 1 0 0 0 0
5 3 1 0 0 0 0
6 5 1 0 0 0 0
7 6 1 0 0 0 0
8 7 1 0 0 0 0
9 8 1 0 0 0 0
10 9 1 0 0 0 0
11 10 1 0 0 0 0
12 11 1 0 0 0 0
13 12 2 0 0 0 0
14 13 1 0 0 0 0
15 14 2 0 0 0 0
16 4 1 0 0 0 0
16 14 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335715
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCC\C=C\C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C14H26O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h12-13H,3-11H2,1-2H3/b13-12+
> <INCHI_KEY>
GZXNVYMVJSTRNI-OUKQBFOZSA-N
> <FORMULA>
C14H26O2
> <MOLECULAR_WEIGHT>
226.355
> <EXACT_MASS>
226.193280076
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
28.824314157596252
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl (2E)-dodec-2-enoate
> <ALOGPS_LOGP>
5.86
> <JCHEM_LOGP>
5.212166951333334
> <ALOGPS_LOGS>
-5.34
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.790992610887061
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
69.29059999999998
> <JCHEM_ROTATABLE_BOND_COUNT>
11
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.04e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E)-dodec-2-enoate
> <JCHEM_VEBER_RULE>
0
$$$$