2,3,4-triformyl-6-methylbenzoic acid

C11H8O5 — CID 87124233

IUPAC2,3,4-triformyl-6-methylbenzoic acid
SMILESCc1cc(C=O)c(C=O)c(C=O)c1C(=O)O
InChIInChI=1S/C11H8O5/c1-6-2-7(3-12)8(4-13)9(5-14)10(6)11(15)16/h2-5H,1H3,(H,15,16)
InChIKeyOOBDGALTQNHXCG-UHFFFAOYSA-N
MW220.18 g/mol
LogP1.13
Rot. Bonds4

About 2,3,4-triformyl-6-methylbenzoic acid

2,3,4-triformyl-6-methylbenzoic acid (PubChem CID 87124233) has the molecular formula C11H8O5 and a molecular weight of 220.18 g/mol. Its IUPAC name is 2,3,4-triformyl-6-methylbenzoic acid.

Molecular Properties

Compound Name2,3,4-triformyl-6-methylbenzoic acid
PubChem CID87124233
Molecular FormulaC11H8O5
Molecular Weight220.18 g/mol
Exact Mass220.04
IUPAC Name2,3,4-triformyl-6-methylbenzoic acid
SMILESCc1cc(C=O)c(C=O)c(C=O)c1C(=O)O
InChIInChI=1S/C11H8O5/c1-6-2-7(3-12)8(4-13)9(5-14)10(6)11(15)16/h2-5H,1H3,(H,15,16)
InChIKeyOOBDGALTQNHXCG-UHFFFAOYSA-N
XLogP1.13
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

potassium 5-acetyl-2-carboxy-6-formyl-3-methylphenolate
CID 132570123
4-formyl-3,5-dimethylphthalic acid
CID 121217143
3-fluoro-2-formyl-6-methylbenzoic acid
CID 170904709
3,5-dimethylphthalaldehyde
CID 23156924
2-fluoro-5-formyl-4-methylbenzoic acid
CID 115016078
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
2,6-dimethyl-3-methylsulfanyl-4-(3-oxoprop-1-enyl)benzoic acid
CID 91351753
3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
CID 175200191
2,4-dimethylnaphthalene-1-carboxylic acid
CID 100912182
3-formyl-2,4-dihydroxy-5,6-dimethylbenzoic acid
CID 86112736

Frequently Asked Questions

What is the IUPAC name of 2,3,4-triformyl-6-methylbenzoic acid?
The IUPAC name of 2,3,4-triformyl-6-methylbenzoic acid (CID 87124233) is 2,3,4-triformyl-6-methylbenzoic acid.
What is the SMILES notation for 2,3,4-triformyl-6-methylbenzoic acid?
The canonical SMILES for 2,3,4-triformyl-6-methylbenzoic acid is Cc1cc(C=O)c(C=O)c(C=O)c1C(=O)O.
What is the InChIKey of 2,3,4-triformyl-6-methylbenzoic acid?
The InChIKey is OOBDGALTQNHXCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O5/c1-6-2-7(3-12)8(4-13)9(5-14)10(6)11(15)16/h2-5H,1H3,(H,15,16).
What are the key properties of 2,3,4-triformyl-6-methylbenzoic acid?
2,3,4-triformyl-6-methylbenzoic acid has a molecular weight of 220.18 g/mol, XLogP of 1.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-triformyl-6-methylbenzoic acid is sourced from PubChem (CID 87124233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).