3-(hydroxymethyl)-2,6-dimethylbenzoic acid

C10H12O3 — CID 58543757

IUPAC3-(hydroxymethyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(CO)c(C)c1C(=O)O
InChIInChI=1S/C10H12O3/c1-6-3-4-8(5-11)7(2)9(6)10(12)13/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyBYTDKZFYIIPLLY-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.49
Rot. Bonds2

About 3-(hydroxymethyl)-2,6-dimethylbenzoic acid

3-(hydroxymethyl)-2,6-dimethylbenzoic acid (PubChem CID 58543757) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name3-(hydroxymethyl)-2,6-dimethylbenzoic acid
PubChem CID58543757
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-(hydroxymethyl)-2,6-dimethylbenzoic acid
SMILESCc1ccc(CO)c(C)c1C(=O)O
InChIInChI=1S/C10H12O3/c1-6-3-4-8(5-11)7(2)9(6)10(12)13/h3-4,11H,5H2,1-2H3,(H,12,13)
InChIKeyBYTDKZFYIIPLLY-UHFFFAOYSA-N
XLogP1.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2,6-dimethylbenzoic acid?
The IUPAC name of 3-(hydroxymethyl)-2,6-dimethylbenzoic acid (CID 58543757) is 3-(hydroxymethyl)-2,6-dimethylbenzoic acid.
What is the SMILES notation for 3-(hydroxymethyl)-2,6-dimethylbenzoic acid?
The canonical SMILES for 3-(hydroxymethyl)-2,6-dimethylbenzoic acid is Cc1ccc(CO)c(C)c1C(=O)O.
What is the InChIKey of 3-(hydroxymethyl)-2,6-dimethylbenzoic acid?
The InChIKey is BYTDKZFYIIPLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-3-4-8(5-11)7(2)9(6)10(12)13/h3-4,11H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-(hydroxymethyl)-2,6-dimethylbenzoic acid?
3-(hydroxymethyl)-2,6-dimethylbenzoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2,6-dimethylbenzoic acid is sourced from PubChem (CID 58543757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).