Identification

PhytoHub ID
PHUB001001
Name
Dihydroperillic acid (cis-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
168.236
Monoisotopic Mass
168.115029755
Chemical Formula
C10H16O2
IUPAC Name
(1r,4r)-4-(prop-1-en-2-yl)cyclohexane-1-carboxylic acid
InChI Key
XZOBEDLKVOHSSH-KYZUINATSA-N
InChI Identifier
InChI=1S/C10H16O2/c1-7(2)8-3-5-9(6-4-8)10(11)12/h8-9H,1,3-6H2,2H3,(H,11,12)/t8-,9-
SMILES
CC(=C)[[email protected]]1CC[[email protected]@H](CC1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
1.60e+00 g/l
LogS (ALOGPS)
-2.02
LogP (ALOGPS)
2.56
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
37.3
Refractivity
47.3216
Polarizability
19.220124260785795
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.939568069425187
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
LimoneneTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Menthane monoterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Monocyclic monoterpenoids", "Organic oxides"]
External Descriptor Annotations
Not Available
Substituent Names
["Aliphatic homomonocyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-menthane monoterpenoid"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Limonene Dihydroperillic acid (cis-)human ratplasma, urineNot AvailableC10H16O2168.115029755 Publications
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