Identification

PhytoHub ID
PHUB001791
Name
2-(3-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-(3-hydroxy-4-methylphenyl)propanoic acid
InChI Key
FLJNIIPLPDDCKB-UHFFFAOYNA-N
InChI Identifier
InChI=1/C10H12O3/c1-6-3-4-8(5-9(6)11)7(2)10(12)13/h3-5,7,11H,1-2H3,(H,12,13)
SMILES
CC(C(O)=O)C1=CC=C(C)C(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
1.81e+00 g/l
LogS (ALOGPS)
-2.00
LogP (ALOGPS)
1.69
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
48.9622
Polarizability
18.829056248821935
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.952663788237331
pKa (strongest acidic)
4.243485206335493
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
CarvacrolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Carvacrol 2-(3-Hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
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