5-formyl-2-hydroxy-3-methylbenzoic acid

C18H16O8 — CID 158743279

IUPAC5-formyl-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C=O)cc(C(=O)O)c1O.Cc1cc(C=O)cc(C(=O)O)c1O
InChIInChI=1S/2C9H8O4/c2*1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2*2-4,11H,1H3,(H,12,13)
InChIKeyIMONICIPBYHLNT-UHFFFAOYSA-N
MW360.32 g/mol
LogP2.42
Rot. Bonds4

About 5-formyl-2-hydroxy-3-methylbenzoic acid

5-formyl-2-hydroxy-3-methylbenzoic acid (PubChem CID 158743279) has the molecular formula C18H16O8 and a molecular weight of 360.32 g/mol. Its IUPAC name is 5-formyl-2-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name5-formyl-2-hydroxy-3-methylbenzoic acid
PubChem CID158743279
Molecular FormulaC18H16O8
Molecular Weight360.32 g/mol
Exact Mass360.08
IUPAC Name5-formyl-2-hydroxy-3-methylbenzoic acid
SMILESCc1cc(C=O)cc(C(=O)O)c1O.Cc1cc(C=O)cc(C(=O)O)c1O
InChIInChI=1S/2C9H8O4/c2*1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2*2-4,11H,1H3,(H,12,13)
InChIKeyIMONICIPBYHLNT-UHFFFAOYSA-N
XLogP2.42
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-4-hydroxy-5-methylbenzaldehyde
CID 58240544
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
cyclohexanecarboxylic acid;4-hydroxy-3,5-dimethylbenzaldehyde
CID 160868308
4-hydroxy-3-methyl-5-phosphanyloxybenzaldehyde
CID 20793098
5-formyl-2-hydroxy-3,4-dimethylbenzoic acid
CID 87724241
3-chloro-2,4-dihydroxy-5-methylbenzoic acid
CID 84776985
4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
CID 174516752
3-acetyl-4-chloro-5-methylbenzaldehyde
CID 171003796
3,4-dihydroxy-2,5-dimethylbenzoic acid
CID 18992107
4-hydroxy-3-methyl-5-prop-2-enylbenzaldehyde
CID 59720398
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
5-chlorosulfonyl-2-hydroxy-3-methylbenzoic acid
CID 16778297

Frequently Asked Questions

What is the IUPAC name of 5-formyl-2-hydroxy-3-methylbenzoic acid?
The IUPAC name of 5-formyl-2-hydroxy-3-methylbenzoic acid (CID 158743279) is 5-formyl-2-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 5-formyl-2-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 5-formyl-2-hydroxy-3-methylbenzoic acid is Cc1cc(C=O)cc(C(=O)O)c1O.Cc1cc(C=O)cc(C(=O)O)c1O.
What is the InChIKey of 5-formyl-2-hydroxy-3-methylbenzoic acid?
The InChIKey is IMONICIPBYHLNT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H8O4/c2*1-5-2-6(4-10)3-7(8(5)11)9(12)13/h2*2-4,11H,1H3,(H,12,13).
What are the key properties of 5-formyl-2-hydroxy-3-methylbenzoic acid?
5-formyl-2-hydroxy-3-methylbenzoic acid has a molecular weight of 360.32 g/mol, XLogP of 2.42, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-2-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 158743279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).