3,4,5-trihydroxybenzaldehyde

C14H12O8 — CID 157253405

IUPAC3,4,5-trihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(O)c1.O=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/2C7H6O4/c2*8-3-4-1-5(9)7(11)6(10)2-4/h2*1-3,9-11H
InChIKeyAWPDRJISCQADFR-UHFFFAOYSA-N
MW308.24 g/mol
LogP1.23
Rot. Bonds2

About 3,4,5-trihydroxybenzaldehyde

3,4,5-trihydroxybenzaldehyde (PubChem CID 157253405) has the molecular formula C14H12O8 and a molecular weight of 308.24 g/mol. Its IUPAC name is 3,4,5-trihydroxybenzaldehyde.

Molecular Properties

Compound Name3,4,5-trihydroxybenzaldehyde
PubChem CID157253405
Molecular FormulaC14H12O8
Molecular Weight308.24 g/mol
Exact Mass308.05
IUPAC Name3,4,5-trihydroxybenzaldehyde
SMILESO=Cc1cc(O)c(O)c(O)c1.O=Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/2C7H6O4/c2*8-3-4-1-5(9)7(11)6(10)2-4/h2*1-3,9-11H
InChIKeyAWPDRJISCQADFR-UHFFFAOYSA-N
XLogP1.23
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.24
LogP ≤ 51.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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

3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
4,5-dihydroxybenzene-1,3-dicarbaldehyde
CID 19069872
5-formyl-1,2-dihydroxy-3-(sulfinoamino)benzene
CID 19389206
3,5-dihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 169438397
4-(4-formyl-2-hydroxyphenyl)-3-hydroxybenzaldehyde
CID 176967469
3-fluoro-4-hydroxy-5-methylbenzaldehyde
CID 58240544
3,5-dihydroxy-4-phenylbenzaldehyde
CID 178159444
3-bromo-4-fluoro-5-hydroxybenzaldehyde
CID 84786434
4-hydroxynaphthalene-2-carbaldehyde
CID 22498210
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
5-amino-4-hydroxybenzene-1,3-dicarbaldehyde
CID 89278694
3-(3,4,5-trihydroxyphenyl)prop-2-enoic acid
CID 159175185

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxybenzaldehyde?
The IUPAC name of 3,4,5-trihydroxybenzaldehyde (CID 157253405) is 3,4,5-trihydroxybenzaldehyde.
What is the SMILES notation for 3,4,5-trihydroxybenzaldehyde?
The canonical SMILES for 3,4,5-trihydroxybenzaldehyde is O=Cc1cc(O)c(O)c(O)c1.O=Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 3,4,5-trihydroxybenzaldehyde?
The InChIKey is AWPDRJISCQADFR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6O4/c2*8-3-4-1-5(9)7(11)6(10)2-4/h2*1-3,9-11H.
What are the key properties of 3,4,5-trihydroxybenzaldehyde?
3,4,5-trihydroxybenzaldehyde has a molecular weight of 308.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxybenzaldehyde is sourced from PubChem (CID 157253405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).