3,4-dihydroxybenzaldehyde

C7H6O3 — CID 8768

💊View drug profile → protocatechualdehyde
IUPAC3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKeyIBGBGRVKPALMCQ-UHFFFAOYSA-N
MW138.12 g/mol
LogP0.91
Rot. Bonds1

About 3,4-dihydroxybenzaldehyde

3,4-dihydroxybenzaldehyde (PubChem CID 8768) has the molecular formula C7H6O3 and a molecular weight of 138.12 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde
PubChem CID8768
Molecular FormulaC7H6O3
Molecular Weight138.12 g/mol
Exact Mass138.03
IUPAC Name3,4-dihydroxybenzaldehyde
SMILESO=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
InChIKeyIBGBGRVKPALMCQ-UHFFFAOYSA-N
XLogP0.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.12
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vanillin
CID 1183
Gallic Acid
CID 370
Protocatechuic Acid
CID 72
4-Hydroxybenzaldehyde
CID 126
Ethylvanillin
CID 8467
Isovanillin
CID 12127
2,3,4-Trihydroxybenzaldehyde
CID 75064
3-Hydroxybenzaldehyde
CID 101
3,4,5-Trihydroxybenzaldehyde
CID 83651
3',4'-Dihydroxyacetophenone
CID 14530
(3,4-Dihydroxyphenyl)acetaldehyde
CID 119219
3,4-Dihydroxybenzoate
CID 54675866

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde?
The IUPAC name of 3,4-dihydroxybenzaldehyde (CID 8768) is 3,4-dihydroxybenzaldehyde.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde?
The canonical SMILES for 3,4-dihydroxybenzaldehyde is O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde?
The InChIKey is IBGBGRVKPALMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H.
What are the key properties of 3,4-dihydroxybenzaldehyde?
3,4-dihydroxybenzaldehyde has a molecular weight of 138.12 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde is sourced from PubChem (CID 8768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).