Identification

PhytoHub ID
PHUB000936
Name
3,7-Dimethyl-octan-1,8-dioic acid
Synonyms
Not Available
CAS Number
Not Available
Average Mass
202.25
Monoisotopic Mass
202.12050906
Chemical Formula
C10H18O4
IUPAC Name
2,6-dimethyloctanedioic acid
InChI Key
YXTSFTNUPXGYDZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H18O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h7-8H,3-6H2,1-2H3,(H,11,12)(H,13,14)
SMILES
CC(CCCC(C)C(O)=O)CC(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.50e+00 g/l
LogS (ALOGPS)
-2.13
LogP (ALOGPS)
1.69
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
7
Polar Surface Area
74.60000000000001
Refractivity
51.064099999999996
Polarizability
21.70121818416576
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.290095199568978
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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

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Farnesol 3,7-Dimethyl-octan-1,8-dioic acidraturineC10H18O4202.12050906 Publications
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