Identification

PhytoHub ID
PHUB001792
Name
2-Hydroxymethyl-4-(1-methylethyl)benzoic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
180.203
Monoisotopic Mass
180.078644246
Chemical Formula
C10H12O3
IUPAC Name
2-hydroxy-4-(propan-2-yl)benzoic acid
InChI Key
QHKBRMHTGGMYFC-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-6(2)7-3-4-8(10(12)13)9(11)5-7/h3-6,11H,1-2H3,(H,12,13)
SMILES
CC(C)C1=CC=C(C(O)=O)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.58e-01 g/l
LogS (ALOGPS)
-2.44
LogP (ALOGPS)
3.18
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.48590000000001
Polarizability
18.936535737179597
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.289865130752812
pKa (strongest acidic)
2.9585638002169423
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Metabolite

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Taxonomy of its Precursor(s)

PrecursorFamilyClassSub-class
CarvacrolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Benzoic acids", "Benzoyl derivatives", "Carboxylic acids", "Cumenes", "Hydrocarbon derivatives", "Monocyclic monoterpenoids", "Organic oxides", "Organooxygen compounds", "Phenylpropanes", "Salicylic acids", "Vinylogous acids"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Benzoic acid", "Benzoic acid or derivatives", "Benzoyl", "Carboxylic acid", "Carboxylic acid derivative", "Cumene", "Hydrocarbon derivative", "Hydroxybenzoic acid", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Salicylic acid", "Salicylic acid or derivatives", "Vinylogous acid"]

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
Carvacrol 2-Hydroxymethyl-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableNot AvailableC10H12O3180.078644246

Inter-Individual Variations Metabolism

No data on inter-individual variations available

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