Mrv1533007151515362D          

 12 12  0  0  0  0            999 V2000
    2.7661    3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3938    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269    2.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589    2.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1341    2.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0796    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026924

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)CC1C=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O/c1-9(2)5-4-6-11(3)7-10(11)8-12/h5,8,10H,4,6-7H2,1-3H3

> <INCHI_KEY>
HVRSGXFUZOKZNT-UHFFFAOYSA-N

> <FORMULA>
C11H18O

> <MOLECULAR_WEIGHT>
166.264

> <EXACT_MASS>
166.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
20.272476914498043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.6446147473333337

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.030776927616238

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033282838845249

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
51.9438

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-(4-methylpent-3-en-1-yl)cyclopropane-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+/-)-cis- and trans-2-Methyl-2-(4-methyl-3-pentenyl)cyclopropanecarbaldehyde

> <CAS>
904929-41-5

$$$$