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

C8H8O5 — CID 115016614

IUPAC4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1CO
InChIInChI=1S/C8H8O5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2,9-11H,3H2,(H,12,13)
InChIKeyLDUMKSUOEVRFLP-UHFFFAOYSA-N
MW184.15 g/mol
LogP0.29
Rot. Bonds2

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

4,5-dihydroxy-2-(hydroxymethyl)benzoic acid (PubChem CID 115016614) has the molecular formula C8H8O5 and a molecular weight of 184.15 g/mol. Its IUPAC name is 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid.

Molecular Properties

Compound Name4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
PubChem CID115016614
Molecular FormulaC8H8O5
Molecular Weight184.15 g/mol
Exact Mass184.04
IUPAC Name4,5-dihydroxy-2-(hydroxymethyl)benzoic acid
SMILESO=C(O)c1cc(O)c(O)cc1CO
InChIInChI=1S/C8H8O5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2,9-11H,3H2,(H,12,13)
InChIKeyLDUMKSUOEVRFLP-UHFFFAOYSA-N
XLogP0.29
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
5-butyl-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 54378254
CID 87085243
CID 87085243
3-(hydroxymethyl)-6,7-dimethoxynaphthalene-2-carboxylic acid
CID 165394364
5-(1-adamantyl)-2-hydroxy-4-(hydroxymethyl)benzoic acid
CID 135164304
2,5-bis(2-hydroxyethyl)terephthalic acid
CID 175518382
5-(aminomethyl)-2-(hydroxymethyl)benzoic acid
CID 123783909
4-(hydroxymethyl)-6-methylpyridine-3-carboxylic acid
CID 91225203
CID 172784976
CID 172784976
5-(hydroxymethyl)-2,4-dimethylbenzoic acid
CID 89037743
4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 139624390
6-(hydroxymethyl)-1H-benzimidazole-5-carboxylic acid
CID 130864914

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid?
The IUPAC name of 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid (CID 115016614) is 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid.
What is the SMILES notation for 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid?
The canonical SMILES for 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid is O=C(O)c1cc(O)c(O)cc1CO.
What is the InChIKey of 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid?
The InChIKey is LDUMKSUOEVRFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O5/c9-3-4-1-6(10)7(11)2-5(4)8(12)13/h1-2,9-11H,3H2,(H,12,13).
What are the key properties of 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid?
4,5-dihydroxy-2-(hydroxymethyl)benzoic acid has a molecular weight of 184.15 g/mol, XLogP of 0.29, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-2-(hydroxymethyl)benzoic acid is sourced from PubChem (CID 115016614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).