Mrv0541 05061305412D
19 18 0 0 0 0 999 V2000
3.5211 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 0.4421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2355 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9500 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6645 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3789 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0934 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8079 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5224 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2368 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9513 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6658 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3802 -3.2704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -2.0329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -1.6204 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8092 -0.7954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0947 -0.3829 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
13.5237 -0.3829 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
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 1 0 0 0 0
14 13 2 0 0 0 0
15 14 1 0 0 0 0
16 15 2 0 0 0 0
17 16 1 0 0 0 0
18 17 2 0 0 0 0
19 2 1 0 0 0 0
19 17 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335713
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCCCCCCCC\C=C/C=C/C(=O)OC
> <INCHI_IDENTIFIER>
InChI=1S/C17H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19-2/h13-16H,3-12H2,1-2H3/b14-13-,16-15+
> <INCHI_KEY>
ACUIYXOOZPHRRA-DHEZTBRESA-N
> <FORMULA>
C17H30O2
> <MOLECULAR_WEIGHT>
266.4189
> <EXACT_MASS>
266.224580204
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
33.982956213550764
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
methyl (2E,4Z)-hexadeca-2,4-dienoate
> <ALOGPS_LOGP>
6.74
> <JCHEM_LOGP>
6.271711999999999
> <ALOGPS_LOGS>
-6.52
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.798422936724199
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
84.06259999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
13
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
8.02e-05 g/l
> <JCHEM_TRADITIONAL_IUPAC>
methyl (2E,4Z)-hexadeca-2,4-dienoate
> <JCHEM_VEBER_RULE>
0
$$$$