Identification

PhytoHub ID
PHUB002633
Name
dihydroperillic acid methyl ester
Systematic Name
p-menth-8-en-7-oic-acid methyl ester
Synonyms
  • methyl p-menth-8-en-7-carboxylate
CAS Number
Not Available
Average Mass
182.263
Monoisotopic Mass
182.13067982
Chemical Formula
C11H18O2
IUPAC Name
methyl 4-(prop-1-en-2-yl)cyclohexane-1-carboxylate
InChI Key
BPHNIGJZJBBHCU-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C11H18O2/c1-8(2)9-4-6-10(7-5-9)11(12)13-3/h9-10H,1,4-7H2,2-3H3
SMILES
COC(=O)C1CCC(CC1)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
3.68e-01 g/l
LogS (ALOGPS)
-2.69
LogP (ALOGPS)
3.01
Hydrogen Acceptors
1
Hydrogen Donors
0
Rotatable Bond Count
3
Polar Surface Area
26.3
Refractivity
52.090700000000005
Polarizability
21.43090546816522
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-7.06287921553948
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoid metabolites
Class
Monoterpenoid metabolites
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra from Online Resources

No spectra information available

Food Sources

No food source information available

Food Sources of its Precursor(s)

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Limonene dihydroperillic acid methyl esterhumanNot AvailableunknownNot AvailableNot AvailableNot AvailableC11H18O2182.13067982 Publications

Inter-Individual Variations Metabolism

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