Mrv2104 05262302112D
14 14 0 0 0 0 999 V2000
1.4289 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 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
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 2.0625 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
-1.4289 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4289 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6 5 2 0 0 0 0
8 1 1 0 0 0 0
8 2 1 0 0 0 0
9 3 2 0 0 0 0
9 5 1 0 0 0 0
10 4 1 0 0 0 0
11 6 1 0 0 0 0
11 7 1 0 0 0 0
11 8 1 0 0 0 0
12 7 1 0 0 0 0
12 9 1 0 0 0 0
13 10 2 0 0 0 0
14 10 1 0 0 0 0
14 12 1 0 0 0 0
M END
> <DATABASE_ID>
NP0335046
> <DATABASE_NAME>
NP-MRD
> <SMILES>
CC(C)C1CC(OC(C)=O)C(=C)C=C1
> <INCHI_IDENTIFIER>
InChI=1/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-6,8,11-12H,3,7H2,1-2,4H3
> <INCHI_KEY>
FOSCFYGDBSMRFI-UHFFFAOYNA-N
> <FORMULA>
C12H18O2
> <MOLECULAR_WEIGHT>
194.274
> <EXACT_MASS>
194.13067982
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
32
> <JCHEM_AVERAGE_POLARIZABILITY>
22.336273666298972
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
2-methylidene-5-(propan-2-yl)cyclohex-3-en-1-yl acetate
> <JCHEM_LOGP>
2.4737848196666663
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA_STRONGEST_BASIC>
-7.014573604496947
> <JCHEM_POLAR_SURFACE_AREA>
26.3
> <JCHEM_REFRACTIVITY>
57.41390000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methylidenecyclohex-3-en-1-yl acetate
> <JCHEM_VEBER_RULE>
1
$$$$