Mrv0541 05061308562D
10 9 0 0 0 0 999 V2000
2.4454 -1.5395 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 0.5230 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
-1.1270 -0.3020 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
4 1 1 0 0 0 0
5 4 2 0 0 0 0
7 2 1 0 0 0 0
7 3 1 0 0 0 0
7 6 1 0 0 0 0
8 5 1 0 0 0 0
9 8 2 0 0 0 0
10 6 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338362
> <DATABASE_NAME>
NP-MRD
> <SMILES>
C\C=C/C(=O)OCC(C)C
> <INCHI_IDENTIFIER>
InChI=1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h4-5,7H,6H2,1-3H3/b5-4-
> <INCHI_KEY>
XDOWKOALJBOBBL-PLNGDYQASA-N
> <FORMULA>
C8H14O2
> <MOLECULAR_WEIGHT>
142.1956
> <EXACT_MASS>
142.099379692
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_AVERAGE_POLARIZABILITY>
15.972414682704795
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-methylpropyl (2Z)-but-2-enoate
> <ALOGPS_LOGP>
2.68
> <JCHEM_LOGP>
2.543112852666667
> <ALOGPS_LOGS>
-1.91
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-6.790847860540121
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
41.47820000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.77e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
2-methylpropyl (2Z)-but-2-enoate
> <JCHEM_VEBER_RULE>
1
$$$$