Identification

PhytoHub ID
PHUB000934
Name
3,7-Dimethyl-6-octaen-1,8-dioic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
(2E)-2,6-dimethyloct-2-enedioic acid
InChI Key
KWIQWVWDQRSGSQ-VMPITWQZSA-N
InChI Identifier
InChI=1S/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5,7H,3-4,6H2,1-2H3,(H,11,12)(H,13,14)/b8-5+
SMILES
CC(CC\C=C(/C)C(O)=O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
9.81e-01 g/l
LogS (ALOGPS)
-2.31
LogP (ALOGPS)
1.68
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
74.6
Refractivity
51.940000000000005
Polarizability
21.329266672545547
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.29257917948265
FreewebChemaxon powered

Precursor Taxonomy

PrecursorFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluids
Farnesol 3,7-Dimethyl-6-octaen-1,8-dioic acidraturine Publications
Back