Mrv0541 02241210442D          

 15 14  0  0  0  0            999 V2000
   -1.8197   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639   -1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671    0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8197   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4603    0.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594    0.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205    0.9091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4836    2.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1271    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034657

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OC(C)(C)C(C=C)C(=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10H,1-2H2,3-6H3

> <INCHI_KEY>
VPMVJFOMTNSSGR-UHFFFAOYSA-N

> <FORMULA>
C12H18O3

> <MOLECULAR_WEIGHT>
210.2695

> <EXACT_MASS>
210.125594442

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.649701123503306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.4997320553333333

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.229092265031543

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917645724926305

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
59.029300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
3-Ethenyl-2,5-dimethyl-4-oxohex-5-en-2-yl acetate

> <CAS>
79507-89-4

$$$$