3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid

C9H8O6 — CID 175200191

IUPAC3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
SMILESCc1c(O)c(C=O)c(O)c(C(=O)O)c1O
InChIInChI=1S/C9H8O6/c1-3-6(11)4(2-10)8(13)5(7(3)12)9(14)15/h2,11-13H,1H3,(H,14,15)
InChIKeyCNNISAAGXOAJCG-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.62
Rot. Bonds2

About 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid

3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid (PubChem CID 175200191) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
PubChem CID175200191
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid
SMILESCc1c(O)c(C=O)c(O)c(C(=O)O)c1O
InChIInChI=1S/C9H8O6/c1-3-6(11)4(2-10)8(13)5(7(3)12)9(14)15/h2,11-13H,1H3,(H,14,15)
InChIKeyCNNISAAGXOAJCG-UHFFFAOYSA-N
XLogP0.62
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid?
The IUPAC name of 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid (CID 175200191) is 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid is Cc1c(O)c(C=O)c(O)c(C(=O)O)c1O.
What is the InChIKey of 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid?
The InChIKey is CNNISAAGXOAJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c1-3-6(11)4(2-10)8(13)5(7(3)12)9(14)15/h2,11-13H,1H3,(H,14,15).
What are the key properties of 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid?
3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid has a molecular weight of 212.16 g/mol, XLogP of 0.62, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-2,4,6-trihydroxy-5-methylbenzoic acid is sourced from PubChem (CID 175200191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).