3,4-dihydroxybenzaldehyde;ethane

C9H12O3 — CID 54258106

IUPAC3,4-dihydroxybenzaldehyde;ethane
SMILESCC.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C2H6/c8-4-5-1-2-6(9)7(10)3-5;1-2/h1-4,9-10H;1-2H3
InChIKeyRBMORNLKJQMUQW-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.94
Rot. Bonds1

About 3,4-dihydroxybenzaldehyde;ethane

3,4-dihydroxybenzaldehyde;ethane (PubChem CID 54258106) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;ethane.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;ethane
PubChem CID54258106
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3,4-dihydroxybenzaldehyde;ethane
SMILESCC.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C2H6/c8-4-5-1-2-6(9)7(10)3-5;1-2/h1-4,9-10H;1-2H3
InChIKeyRBMORNLKJQMUQW-UHFFFAOYSA-N
XLogP1.94
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.94
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;ethane?
The IUPAC name of 3,4-dihydroxybenzaldehyde;ethane (CID 54258106) is 3,4-dihydroxybenzaldehyde;ethane.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;ethane?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;ethane is CC.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;ethane?
The InChIKey is RBMORNLKJQMUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C2H6/c8-4-5-1-2-6(9)7(10)3-5;1-2/h1-4,9-10H;1-2H3.
What are the key properties of 3,4-dihydroxybenzaldehyde;ethane?
3,4-dihydroxybenzaldehyde;ethane has a molecular weight of 168.19 g/mol, XLogP of 1.94, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;ethane is sourced from PubChem (CID 54258106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).