4,5-dihydroxybenzene-1,3-dicarbaldehyde

C8H6O4 — CID 19069872

IUPAC4,5-dihydroxybenzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(O)c(O)c(C=O)c1
InChIInChI=1S/C8H6O4/c9-3-5-1-6(4-10)8(12)7(11)2-5/h1-4,11-12H
InChIKeyYZJVWIUMDDXVEA-UHFFFAOYSA-N
MW166.13 g/mol
LogP0.72
Rot. Bonds2

About 4,5-dihydroxybenzene-1,3-dicarbaldehyde

4,5-dihydroxybenzene-1,3-dicarbaldehyde (PubChem CID 19069872) has the molecular formula C8H6O4 and a molecular weight of 166.13 g/mol. Its IUPAC name is 4,5-dihydroxybenzene-1,3-dicarbaldehyde.

Molecular Properties

Compound Name4,5-dihydroxybenzene-1,3-dicarbaldehyde
PubChem CID19069872
Molecular FormulaC8H6O4
Molecular Weight166.13 g/mol
Exact Mass166.03
IUPAC Name4,5-dihydroxybenzene-1,3-dicarbaldehyde
SMILESO=Cc1cc(O)c(O)c(C=O)c1
InChIInChI=1S/C8H6O4/c9-3-5-1-6(4-10)8(12)7(11)2-5/h1-4,11-12H
InChIKeyYZJVWIUMDDXVEA-UHFFFAOYSA-N
XLogP0.72
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.13
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

3,4,5-trihydroxybenzaldehyde
CID 157253405
5-amino-4-hydroxybenzene-1,3-dicarbaldehyde
CID 89278694
3-chloro-4,5-dihydroxybenzaldehyde
CID 2468182
2,3-dihydroxybenzaldehyde;3,4-dihydroxybenzaldehyde
CID 160982415
5-dec-1-enyl-2,3-dihydroxybenzaldehyde
CID 175410539
methyl 3,5-diformyl-2-hydroxybenzoate
CID 870121
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde
CID 160975205
3,4-dihydroxy-5-nitrobenzaldehyde;4,5-dihydroxy-2-nitrobenzaldehyde;methane
CID 162216424
3,5-difluoro-2,4-dihydroxybenzaldehyde
CID 18942327
methyl 3-formyl-4,5-dihydroxybenzoate
CID 163300874
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

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxybenzene-1,3-dicarbaldehyde?
The IUPAC name of 4,5-dihydroxybenzene-1,3-dicarbaldehyde (CID 19069872) is 4,5-dihydroxybenzene-1,3-dicarbaldehyde.
What is the SMILES notation for 4,5-dihydroxybenzene-1,3-dicarbaldehyde?
The canonical SMILES for 4,5-dihydroxybenzene-1,3-dicarbaldehyde is O=Cc1cc(O)c(O)c(C=O)c1.
What is the InChIKey of 4,5-dihydroxybenzene-1,3-dicarbaldehyde?
The InChIKey is YZJVWIUMDDXVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4/c9-3-5-1-6(4-10)8(12)7(11)2-5/h1-4,11-12H.
What are the key properties of 4,5-dihydroxybenzene-1,3-dicarbaldehyde?
4,5-dihydroxybenzene-1,3-dicarbaldehyde has a molecular weight of 166.13 g/mol, XLogP of 0.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxybenzene-1,3-dicarbaldehyde is sourced from PubChem (CID 19069872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).