Mrv1652303202019022D          

 11 10  0  0  0  0            999 V2000
10006.603710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.888210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.173410005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.458710005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710005.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.029010005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.743710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.317210005.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.603710006.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.316710004.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.031310004.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000190

> <DATABASE_NAME>
CDB

> <SMILES>
CC(C)=CCC\C(C)=C/C=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-

> <INCHI_KEY>
WTEVQBCEXWBHNA-YFHOEESVSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
18.66383348733558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3,7-dimethylocta-2,6-dienal

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.664041581666667

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056096067340819

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
50.1241

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neral

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000190

> <GENERIC_NAME>
Neral

$$$$