4-formyl-3-hydroxy-2-methylbenzoic acid

C9H8O4 — CID 118952920

IUPAC4-formyl-3-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C=O)c1O
InChIInChI=1S/C9H8O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-4,11H,1H3,(H,12,13)
InChIKeyPQYVFHUKOGLJCN-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.21
Rot. Bonds2

About 4-formyl-3-hydroxy-2-methylbenzoic acid

4-formyl-3-hydroxy-2-methylbenzoic acid (PubChem CID 118952920) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-formyl-3-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-formyl-3-hydroxy-2-methylbenzoic acid
PubChem CID118952920
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-formyl-3-hydroxy-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(C=O)c1O
InChIInChI=1S/C9H8O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-4,11H,1H3,(H,12,13)
InChIKeyPQYVFHUKOGLJCN-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.16
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
2,3-dimethylterephthalic acid
CID 158313107
5-formyl-2-hydroxy-3,4-dimethylbenzoic acid
CID 87724241
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
5-formylbicyclo[4.2.0]octa-1,3,5,7-tetraene-2-carboxylic acid
CID 57052182
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105
4-but-3-enyl-3-hydroxy-2-methylbenzoic acid
CID 134504200
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
3-hydroxybenzene-1,2,4-tricarbaldehyde
CID 170942140
2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
CID 54463025
5-acetyloxy-2-formylbenzoic acid
CID 23035901

Frequently Asked Questions

What is the IUPAC name of 4-formyl-3-hydroxy-2-methylbenzoic acid?
The IUPAC name of 4-formyl-3-hydroxy-2-methylbenzoic acid (CID 118952920) is 4-formyl-3-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 4-formyl-3-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 4-formyl-3-hydroxy-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(C=O)c1O.
What is the InChIKey of 4-formyl-3-hydroxy-2-methylbenzoic acid?
The InChIKey is PQYVFHUKOGLJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-7(9(12)13)3-2-6(4-10)8(5)11/h2-4,11H,1H3,(H,12,13).
What are the key properties of 4-formyl-3-hydroxy-2-methylbenzoic acid?
4-formyl-3-hydroxy-2-methylbenzoic acid has a molecular weight of 180.16 g/mol, XLogP of 1.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formyl-3-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 118952920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).