Mrv2104 10032322342D          

 12 12  0  0  0  0            999 V2000
   14.4757   -8.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4760   -9.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1908   -9.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0678  -10.2326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6553   -9.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9433   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2288   -9.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5190   -9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5138   -8.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8044   -9.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0897   -9.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3752   -9.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003089

> <DATABASE_NAME>
phytohub

> <SMILES>
C\C(CCC1OC1(C)C)=C/C=O

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-8(6-7-11)4-5-9-10(2,3)12-9/h6-7,9H,4-5H2,1-3H3/b8-6+

> <INCHI_KEY>
VZUZJYDKCIVBDN-SOFGYWHQNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8183280150197196e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
19.41937319566162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal

> <JCHEM_LOGP>
1.685306343333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8253250873972844

> <JCHEM_POLAR_SURFACE_AREA>
29.6

> <JCHEM_REFRACTIVITY>
48.9616

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enal

> <JCHEM_VEBER_RULE>
1

$$$$