4-formyl-2-hydroxy-5-methylbenzoic acid

C9H8O4 — CID 170993830

IUPAC4-formyl-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)cc1C=O
InChIInChI=1S/C9H8O4/c1-5-2-7(9(12)13)8(11)3-6(5)4-10/h2-4,11H,1H3,(H,12,13)
InChIKeyVTWTXKNLGLGZDJ-UHFFFAOYSA-N
MW180.16 g/mol
LogP1.21
Rot. Bonds2

About 4-formyl-2-hydroxy-5-methylbenzoic acid

4-formyl-2-hydroxy-5-methylbenzoic acid (PubChem CID 170993830) has the molecular formula C9H8O4 and a molecular weight of 180.16 g/mol. Its IUPAC name is 4-formyl-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name4-formyl-2-hydroxy-5-methylbenzoic acid
PubChem CID170993830
Molecular FormulaC9H8O4
Molecular Weight180.16 g/mol
Exact Mass180.04
IUPAC Name4-formyl-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(O)cc1C=O
InChIInChI=1S/C9H8O4/c1-5-2-7(9(12)13)8(11)3-6(5)4-10/h2-4,11H,1H3,(H,12,13)
InChIKeyVTWTXKNLGLGZDJ-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

5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880
2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
5-formyl-2-hydroxy-3,4-dimethylbenzoic acid
CID 87724241
4-(4-formyloxy-5-hydroxy-2-methylphenyl)-2-hydroxy-5-methylbenzoic acid
CID 58925394
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
methyl 2-fluoro-4-formyl-5-methylbenzoate
CID 90317126
5-formyl-2-hydroxy-3-methylbenzoic acid
CID 158743279
dipotassium;disodium;hydride;4-hydroxy-6-methylbenzene-1,3-dicarboxylic acid;hydrobromide;hydroiodide
CID 174428163
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
CID 172784976
CID 172784976
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
4-carbamoyl-2,5-dimethylbenzoic acid
CID 165441285

Frequently Asked Questions

What is the IUPAC name of 4-formyl-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 4-formyl-2-hydroxy-5-methylbenzoic acid (CID 170993830) is 4-formyl-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 4-formyl-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 4-formyl-2-hydroxy-5-methylbenzoic acid is Cc1cc(C(=O)O)c(O)cc1C=O.
What is the InChIKey of 4-formyl-2-hydroxy-5-methylbenzoic acid?
The InChIKey is VTWTXKNLGLGZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O4/c1-5-2-7(9(12)13)8(11)3-6(5)4-10/h2-4,11H,1H3,(H,12,13).
What are the key properties of 4-formyl-2-hydroxy-5-methylbenzoic acid?
4-formyl-2-hydroxy-5-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-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 170993830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).