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-isopropylbenzoic 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

Precursor Taxonomy

PrecursorFamilyClassSub-class
CarvacrolTerpenoidsMonoterpenoidsNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

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