Mrv0541 05061309422D
15 14 0 0 0 0 999 V2000
7.4467 -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
6.7322 -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
6.0177 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3033 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5888 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 -0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1599 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 -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
-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 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 2 0 0 0 0
12 4 1 0 0 0 0
13 11 1 0 0 0 0
14 13 2 0 0 0 0
15 12 1 0 0 0 0
15 13 1 0 0 0 0
M END
> <DATABASE_ID>
NP0337978
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCCCC\C=C\C=C\C(=O)OCCC
> <INCHI_IDENTIFIER>
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+
> <INCHI_KEY>
RKDOXCGYGLYOBV-BNFZFUHLSA-N
> <FORMULA>
C13H22O2
> <MOLECULAR_WEIGHT>
210.3126
> <EXACT_MASS>
210.161979948
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
25.978565427140737
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate
> <ALOGPS_LOGP>
4.97
> <JCHEM_LOGP>
4.483630359666666
> <ALOGPS_LOGS>
-4.51
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.805991942965525
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
65.7292
> <JCHEM_ROTATABLE_BOND_COUNT>
9
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.44e-03 g/l
> <JCHEM_TRADITIONAL_IUPAC>
propyl (2E,4E)-deca-2,4-dienoate
> <JCHEM_VEBER_RULE>
1
$$$$