3,4-dihydroxybenzoic acid

C7H6O4 — CID 72

IUPAC3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.80
Rot. Bonds1

About 3,4-dihydroxybenzoic acid

3,4-dihydroxybenzoic acid (PubChem CID 72) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is 3,4-dihydroxybenzoic acid.

Molecular Properties

Compound Name3,4-dihydroxybenzoic acid
PubChem CID72
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name3,4-dihydroxybenzoic acid
SMILESO=C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
InChIKeyYQUVCSBJEUQKSH-UHFFFAOYSA-N
XLogP0.80
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-Hydroxybenzoic Acid
CID 135
Gallic Acid
CID 370
Propyl Gallate
CID 4947
Vanillic Acid
CID 8468
3,4-Dihydroxybenzaldehyde
CID 8768
2,3-Dihydroxybenzoic Acid
CID 19
Octyl Gallate
CID 61253
3-Hydroxybenzoic Acid
CID 7420
Dopac
CID 547
Veratric Acid
CID 7121
Dihydrocaffeic Acid
CID 348154
Methyl Gallate
CID 7428

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzoic acid?
The IUPAC name of 3,4-dihydroxybenzoic acid (CID 72) is 3,4-dihydroxybenzoic acid.
What is the SMILES notation for 3,4-dihydroxybenzoic acid?
The canonical SMILES for 3,4-dihydroxybenzoic acid is O=C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzoic acid?
The InChIKey is YQUVCSBJEUQKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11).
What are the key properties of 3,4-dihydroxybenzoic acid?
3,4-dihydroxybenzoic acid has a molecular weight of 154.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzoic acid is sourced from PubChem (CID 72), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).