Identification

PhytoHub ID
PHUB001818
Name
Hildebrand's acids
Systematic Name
Not Available
Synonyms
  • 3,7-Dimethyl-2,6-octadien-1,8-dioic acid
CAS Number
Not Available
Average Mass
198.218
Monoisotopic Mass
198.089208931
Chemical Formula
C10H14O4
IUPAC Name
(2E,6E)-2,6-dimethylocta-2,6-dienedioic acid
InChI Key
IUBQEOXMIZDLSO-ZCOYIIAOSA-N
InChI Identifier
InChI=1S/C10H14O4/c1-7(6-9(11)12)4-3-5-8(2)10(13)14/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14)/b7-6+,8-5+
SMILES
C\C(CC\C=C(/C)C(O)=O)=C/C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
7.91e-01 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
1.59
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
5
Polar Surface Area
74.6
Refractivity
52.76670000000001
Polarizability
20.594778734153778
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.102835140684959
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
GeraniolTerpenoidsMonoterpenoidsNot AvailableShow Precursor
FarnesolTerpenoidsSesquiterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
FarnesolAppleFruit, Pomes PublicationsShow
GeraniolGrapeFruit, Berries PublicationsShow
GeraniolGrape wineBeverages, Alcoholic PublicationsShow
GeraniolLicheeFruit, Tropical fruits PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Geraniol Hildebrand's acidsNot AvailableNot AvailableNot AvailableC10H14O4198.089208931
Farnesol Hildebrand's acidsraturineNot AvailableC10H14O4198.089208931 Publications
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