Identification

PhytoHub ID
PHUB000936
Name
3,7-Dimethyl-octan-1,8-dioic acid
Systematic Name
Not Available
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-UHFFFAOYNA-N
InChI Identifier
InChI=1/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
Number of Rings
0
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Sesquiterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Farnesol 3,7-Dimethyl-octan-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H18O4202.12050906 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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