3,4-dihydroxybenzaldehyde;propan-2-one

C10H12O4 — CID 88651301

IUPAC3,4-dihydroxybenzaldehyde;propan-2-one
SMILESCC(C)=O.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C3H6O/c8-4-5-1-2-6(9)7(10)3-5;1-3(2)4/h1-4,9-10H;1-2H3
InChIKeyFGXFDXKXHIDQNF-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.51
Rot. Bonds1

About 3,4-dihydroxybenzaldehyde;propan-2-one

3,4-dihydroxybenzaldehyde;propan-2-one (PubChem CID 88651301) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3,4-dihydroxybenzaldehyde;propan-2-one.

Molecular Properties

Compound Name3,4-dihydroxybenzaldehyde;propan-2-one
PubChem CID88651301
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3,4-dihydroxybenzaldehyde;propan-2-one
SMILESCC(C)=O.O=Cc1ccc(O)c(O)c1
InChIInChI=1S/C7H6O3.C3H6O/c8-4-5-1-2-6(9)7(10)3-5;1-3(2)4/h1-4,9-10H;1-2H3
InChIKeyFGXFDXKXHIDQNF-UHFFFAOYSA-N
XLogP1.51
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.51
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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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxybenzaldehyde;propan-2-one?
The IUPAC name of 3,4-dihydroxybenzaldehyde;propan-2-one (CID 88651301) is 3,4-dihydroxybenzaldehyde;propan-2-one.
What is the SMILES notation for 3,4-dihydroxybenzaldehyde;propan-2-one?
The canonical SMILES for 3,4-dihydroxybenzaldehyde;propan-2-one is CC(C)=O.O=Cc1ccc(O)c(O)c1.
What is the InChIKey of 3,4-dihydroxybenzaldehyde;propan-2-one?
The InChIKey is FGXFDXKXHIDQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O3.C3H6O/c8-4-5-1-2-6(9)7(10)3-5;1-3(2)4/h1-4,9-10H;1-2H3.
What are the key properties of 3,4-dihydroxybenzaldehyde;propan-2-one?
3,4-dihydroxybenzaldehyde;propan-2-one has a molecular weight of 196.20 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxybenzaldehyde;propan-2-one is sourced from PubChem (CID 88651301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).