4-(hydroxymethyl)-2-methylbenzoic acid

C9H10O3 — CID 23212172

IUPAC4-(hydroxymethyl)-2-methylbenzoic acid
SMILESCc1cc(CO)ccc1C(=O)O
InChIInChI=1S/C9H10O3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyGAXTYDGCLIEMIG-UHFFFAOYSA-N
MW166.18 g/mol
LogP1.19
Rot. Bonds2

About 4-(hydroxymethyl)-2-methylbenzoic acid

4-(hydroxymethyl)-2-methylbenzoic acid (PubChem CID 23212172) has the molecular formula C9H10O3 and a molecular weight of 166.18 g/mol. Its IUPAC name is 4-(hydroxymethyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(hydroxymethyl)-2-methylbenzoic acid
PubChem CID23212172
Molecular FormulaC9H10O3
Molecular Weight166.18 g/mol
Exact Mass166.06
IUPAC Name4-(hydroxymethyl)-2-methylbenzoic acid
SMILESCc1cc(CO)ccc1C(=O)O
InChIInChI=1S/C9H10O3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3,(H,11,12)
InChIKeyGAXTYDGCLIEMIG-UHFFFAOYSA-N
XLogP1.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(hydroxymethyl)-2-methylbenzamide
CID 69484226
4-(hydroxymethyl)-2-methylbenzenecarboperoxoic acid
CID 56987862
2-methyl-4-(2-phenylethyl)benzoic acid
CID 71133874
4-(hydroxymethyl)-2-(2-methylphenyl)benzoic acid
CID 10633904
4-[(diaminomethylideneamino)methyl]-2-methylbenzoic acid
CID 66895076
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
acetic acid;(3-chloro-4-methylphenyl)methanol
CID 71397051
4-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzoic acid
CID 70358650
4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylbenzoic acid
CID 70007981
2-bromo-5-(hydroxymethyl)benzoic acid
CID 58334636
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-2-methylbenzoic acid?
The IUPAC name of 4-(hydroxymethyl)-2-methylbenzoic acid (CID 23212172) is 4-(hydroxymethyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(hydroxymethyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(hydroxymethyl)-2-methylbenzoic acid is Cc1cc(CO)ccc1C(=O)O.
What is the InChIKey of 4-(hydroxymethyl)-2-methylbenzoic acid?
The InChIKey is GAXTYDGCLIEMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3/c1-6-4-7(5-10)2-3-8(6)9(11)12/h2-4,10H,5H2,1H3,(H,11,12).
What are the key properties of 4-(hydroxymethyl)-2-methylbenzoic acid?
4-(hydroxymethyl)-2-methylbenzoic acid has a molecular weight of 166.18 g/mol, XLogP of 1.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-2-methylbenzoic acid is sourced from PubChem (CID 23212172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).