Mrv2104 05262316542D
10 9 0 0 0 0 999 V2000
3.5724 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4 1 2 0 0 0 0
5 2 1 0 0 0 0
6 4 2 0 0 0 0
7 3 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 5 1 0 0 0 0
10 8 1 0 0 0 0
M END
> <DATABASE_ID>
NP0338212
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CCOC(=O)C(C)C=C=C
> <INCHI_IDENTIFIER>
InChI=1/C8H12O2/c1-4-6-7(3)8(9)10-5-2/h6-7H,1,5H2,2-3H3
> <INCHI_KEY>
DDZLNKMWFGDTAX-UHFFFAOYNA-N
> <FORMULA>
C8H12O2
> <MOLECULAR_WEIGHT>
140.182
> <EXACT_MASS>
140.083729626
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
22
> <JCHEM_AVERAGE_POLARIZABILITY>
15.657937098968432
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
ethyl 2-methylpenta-3,4-dienoate
> <JCHEM_LOGP>
1.9003810976666664
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.121757125108769
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
40.28960000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
ethyl 2-methylpenta-3,4-dienoate
> <JCHEM_VEBER_RULE>
1
$$$$