Identification

PhytoHub ID
PHUB001828
Name
3-hydroxy-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
3-hydroxy-4-isopropylbenzoic acid
InChI Key
GBNCQQKBWZJIGX-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H12O3/c1-6(2)8-4-3-7(10(12)13)5-9(8)11/h3-6,11H,1-2H3,(H,12,13)
SMILES
CC(C)C1=CC=C(C=C1O)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
8.69e-01 g/l
LogS (ALOGPS)
-2.32
LogP (ALOGPS)
2.58
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
2
Polar Surface Area
57.53
Refractivity
49.4859
Polarizability
18.90854286432525
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-5.7602799448754265
pKa (strongest acidic)
4.033829342914916
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 3-hydroxy-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
Back