Identification

PhytoHub ID
PHUB000935
Name
3,7-Dimethyl-2,7-decadien-1,10-dioic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
226.272
Monoisotopic Mass
226.12050906
Chemical Formula
C12H18O4
IUPAC Name
(2E,7E)-3,7-dimethyldeca-2,7-dienedioic acid
InChI Key
KSRDBWKRNKJWQI-OAMUUVBCSA-N
InChI Identifier
InChI=1S/C12H18O4/c1-9(6-7-11(13)14)4-3-5-10(2)8-12(15)16/h6,8H,3-5,7H2,1-2H3,(H,13,14)(H,15,16)/b9-6+,10-8+
SMILES
C\C(CCC\C(C)=C\C(O)=O)=C/CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.65e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
1.98
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
74.6
Refractivity
61.916900000000005
Polarizability
24.424719685541294
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.716840833930366
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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-2,7-decadien-1,10-dioic acidraturine Publications
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