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

Precursor Taxonomy

PrecursorFamilyClassSub-class
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Farnesol 3,7-Dimethyl-2-octaen-1,8-dioic acidraturinehost metabolismC10H16O4200.104858995 Publications
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