Mrv0541 02241209332D          

 13 12  0  0  0  0            999 V2000
   -1.8033   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4451   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7229    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611   -1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    0.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825    1.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451    1.0420    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032310

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC\C=C(\CCCC)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10-

> <INCHI_KEY>
LYGMPIZYNJGJKP-BENRWUELSA-N

> <FORMULA>
C12H22O

> <MOLECULAR_WEIGHT>
182.3025

> <EXACT_MASS>
182.167065326

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65333863929381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-butyloct-2-enal

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.268497179333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.270110869253723

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
58.60359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-butyloct-2-enal

> <JCHEM_VEBER_RULE>
1

> <NAME>
(E)-2-Butyl-2-octenal

> <CAS>
64935-38-2

> <SYNONYMS>
2-Butyl-2-octenal

$$$$