Identification

PhytoHub ID
PHUB001830
Name
2-(2-hydroxy-4-methylphenyl)propionic 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-(2-hydroxy-4-methylphenyl)propanoic acid
InChI Key
OFFRVASYEAWIFS-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O3/c1-6-3-4-8(9(11)5-6)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)
SMILES
CC(C(O)=O)C1=CC=C(C)C=C1O
Structure

Calculated Properties

Solubility (ALOGPS)
2.29e+00 g/l
LogS (ALOGPS)
-1.90
LogP (ALOGPS)
1.74
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.96220000000001
Polarizability
18.807599528851103
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-6.023327407229459
pKa (strongest acidic)
4.233106834134005
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
ThymolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Food Sources

PrecursorFood SourceFood Source Group
ThymolCommon oreganoHerbs and Spices PublicationsShow
ThymolCommon thymeHerbs and Spices PublicationsShow
ThymolNigella (Nigella sativa)Herbs and Spices PublicationsShow

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Thymol 2-(2-hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
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