Mrv1572004221604292D          

 12 12  0  0  1  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5122    1.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    1.4888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  1  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM007741

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CC=O)CC=C(C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-4-5-9(6-7-11)10(8,2)3/h4,7,9H,5-6H2,1-3H3/t9-/m1/s1

> <INCHI_KEY>
OGCGGWYLHSJRFY-SECBINFHSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.060614784174465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
1.9440789003333343

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.302617519929363

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951480506734948

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.316900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-campholenic aldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
2,2,3-TRIMETHYLCYCLOPENT-3-EN-1-YL ACETALDEHYDE

> <CAS>
4501-58-0

> <SYNONYMS>
(R)-2,2,3-trimethylcyclopent-3-ene-1-acetaldehyde; (R)-Campholenic aldehyde; 2-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]acetaldehyde; 3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-, (1R)-; [(1R)-2,2,3-Trimethylcyclopent-3-en-1-yl]acetaldehyde

$$$$