Identification

PhytoHub ID
PHUB000933
Name
3,7-Dimethyl-2-octaen-1,8-dioic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
200.234
Monoisotopic Mass
200.104858995
Chemical Formula
C10H16O4
IUPAC Name
(2E)-3,7-dimethyloct-2-enedioic acid
InChI Key
VNSKHKIHRLWODC-VOTSOKGWNA-N
InChI Identifier
InChI=1/C10H16O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h6,8H,3-5H2,1-2H3,(H,11,12)(H,13,14)/b7-6+
SMILES
CC(CCC\C(C)=C\C(O)=O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.24e+00 g/l
LogS (ALOGPS)
-2.21
LogP (ALOGPS)
1.59
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
6
Polar Surface Area
74.60000000000001
Refractivity
51.8908
Polarizability
20.964011224579874
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.203096818107816
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-2-octaen-1,8-dioic acidraturinehost metabolismNot AvailableNot AvailableNot AvailableC10H16O4200.104858995 Publications

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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