Identification

PhytoHub ID
PHUB000937
Name
3,7-Dimethyl-7-decaen-1,10-dioic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
228.288
Monoisotopic Mass
228.136159124
Chemical Formula
C12H20O4
IUPAC Name
(3E)-4,8-dimethyldec-3-enedioic acid
InChI Key
FNRNRFWWJJZSTN-RMKNXTFCSA-N
InChI Identifier
InChI=1S/C12H20O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,10H,3-5,7-8H2,1-2H3,(H,13,14)(H,15,16)/b9-6+
SMILES
CC(CCC\C(C)=C\CC(O)=O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.44e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
2.15
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
8
Polar Surface Area
74.6
Refractivity
61.0902
Polarizability
25.297970930792374
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.714898923114915
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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-7-decaen-1,10-dioic acidraturine Publications
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