2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid

C9H8O6 — CID 15726674

IUPAC2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid
SMILESO=Cc1c(C(=O)O)cc(O)c(CO)c1O
InChIInChI=1S/C9H8O6/c10-2-5-4(9(14)15)1-7(12)6(3-11)8(5)13/h1-2,11-13H,3H2,(H,14,15)
InChIKeyUDUIGHPTNBWQKT-UHFFFAOYSA-N
MW212.16 g/mol
LogP0.10
Rot. Bonds3

About 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid

2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid (PubChem CID 15726674) has the molecular formula C9H8O6 and a molecular weight of 212.16 g/mol. Its IUPAC name is 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid
PubChem CID15726674
Molecular FormulaC9H8O6
Molecular Weight212.16 g/mol
Exact Mass212.03
IUPAC Name2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid
SMILESO=Cc1c(C(=O)O)cc(O)c(CO)c1O
InChIInChI=1S/C9H8O6/c10-2-5-4(9(14)15)1-7(12)6(3-11)8(5)13/h1-2,11-13H,3H2,(H,14,15)
InChIKeyUDUIGHPTNBWQKT-UHFFFAOYSA-N
XLogP0.10
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
CID 115016614
6-hydroxy-2,3,4-tris(hydroxymethyl)benzaldehyde
CID 88756887
3-hydroxy-5-(hydroxymethyl)phthalaldehyde
CID 166810861
5-fluoro-4-formyl-2-hydroxybenzoic acid
CID 170993880
5-formyl-2-hydroxy-3,4-dimethylbenzoic acid
CID 87724241
4-formyl-2-hydroxy-5-methylbenzoic acid
CID 170993830
4,6-diethyl-5-(hydroxymethyl)benzene-1,3-dicarboxylic acid
CID 172833570
3,5-dihydroxy-2-prop-2-enylterephthalic acid
CID 87696184
CID 172784976
CID 172784976
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
5-cyano-3-ethyl-2-formylbenzoic acid
CID 134615326
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid?
The IUPAC name of 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid (CID 15726674) is 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid?
The canonical SMILES for 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid is O=Cc1c(C(=O)O)cc(O)c(CO)c1O.
What is the InChIKey of 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid?
The InChIKey is UDUIGHPTNBWQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O6/c10-2-5-4(9(14)15)1-7(12)6(3-11)8(5)13/h1-2,11-13H,3H2,(H,14,15).
What are the key properties of 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid?
2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid has a molecular weight of 212.16 g/mol, XLogP of 0.10, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3,5-dihydroxy-4-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 15726674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).