Mrv1652309272007402D          

 11 10  0  0  0  0            999 V2000
10000.651210000.4542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.366310000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.079510000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.794610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.222910000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.507810001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.936610000.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.222410000.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.507810000.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.651210001.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  6  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  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB014582

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,8,10H,4,6-7H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
NEHNMFOYXAPHSD-SNVBAGLBSA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.2493

> <EXACT_MASS>
154.135765198

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
19.17573127849107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-3,7-dimethyloct-6-enal

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
2.709875916666667

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.324015468474656

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9503143064911965

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
49.297399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-(+)-citronellal

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB014582

> <GENERIC_NAME>
(R)-Citronellal

$$$$