Mrv0541 05061305392D
16 15 0 0 0 0 999 V2000
-0.1914 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 4.2355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5230 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 3.8230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6664 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3809 -1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0954 0.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 1.3480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 1.7605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 2.5855 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2388 2.9980 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8099 2.9980 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 2 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>
NP0336929
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC\C=C/CC\C=C\C(=O)OCC
> <INCHI_IDENTIFIER>
InChI=1S/C14H24O2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2/h8-9,12-13H,3-7,10-11H2,1-2H3/b9-8-,13-12+
> <INCHI_KEY>
AASSLPGKTZCKLS-YILALFFRSA-N
> <FORMULA>
C14H24O2
> <MOLECULAR_WEIGHT>
224.3392
> <EXACT_MASS>
224.177630012
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
27.283835478742084
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
ethyl (2E,6Z)-dodeca-2,6-dienoate
> <ALOGPS_LOGP>
5.28
> <JCHEM_LOGP>
4.850245294666666
> <ALOGPS_LOGS>
-5.05
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.791069128610327
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
70.40719999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
10
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
2.01e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2E,6Z)-dodeca-2,6-dienoate
> <JCHEM_VEBER_RULE>
1
$$$$