Identification

PhytoHub ID
PHUB000932
Name
3,7-Dimethyl-2,6-octadien-1,8-dioic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
198.218
Monoisotopic Mass
198.089208931
Chemical Formula
C10H14O4
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-dienedioic acid
InChI Key
IUBQEOXMIZDLSO-ZCOYIIAOSA-N
InChI Identifier
InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.91e-01 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
1.59
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
74.6
Refractivity
52.76670000000001
Polarizability
20.594778734153778
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.3024913806997
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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-2,6-octadien-1,8-dioic acidraturine Publications
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