Identification

PhytoHub ID
PHUB001028
Name
Myrtenic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
166.22
Monoisotopic Mass
166.099379691
Chemical Formula
C10H14O2
IUPAC Name
myrtenic acid
InChI Key
XPHVDOXZJRTIMV-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O2/c1-10(2)6-3-4-7(9(11)12)8(10)5-6/h4,6,8H,3,5H2,1-2H3,(H,11,12)
SMILES
CC1(C)C2CC1C(=CC2)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
2.08e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
2.49
Hydrogen Acceptors
2
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
37.3
Refractivity
46.4395
Polarizability
18.244396219629984
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
Not Available
pKa (strongest acidic)
4.6498950807843205
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
Pinene-alphaTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Bicyclic monoterpenoids
Alternative Parent Names
["Carbonyl compounds", "Carboxylic acids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides"]
External Descriptor Annotations
["Bicyclic monoterpenoids", "Cyclic monoterpenes", "monoterpenoid"]
Substituent Names
["Aliphatic homopolycyclic compound", "Bicyclic monoterpenoid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Hydrocarbon derivative", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Pinane monoterpenoid"]

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Pinene-alpha Myrtenic acidrabbiturineNot AvailableC10H14O2166.099379691 Publications
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