2-acetyl-3-oxohexanal

C8H12O3 — CID 56620849

IUPAC2-acetyl-3-oxohexanal
SMILESCCCC(=O)C(C=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-8(11)7(5-9)6(2)10/h5,7H,3-4H2,1-2H3
InChIKeyJQXQLERQGYDWEY-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.76
Rot. Bonds5

About 2-acetyl-3-oxohexanal

2-acetyl-3-oxohexanal (PubChem CID 56620849) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 2-acetyl-3-oxohexanal.

Molecular Properties

Compound Name2-acetyl-3-oxohexanal
PubChem CID56620849
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name2-acetyl-3-oxohexanal
SMILESCCCC(=O)C(C=O)C(C)=O
InChIInChI=1S/C8H12O3/c1-3-4-8(11)7(5-9)6(2)10/h5,7H,3-4H2,1-2H3
InChIKeyJQXQLERQGYDWEY-UHFFFAOYSA-N
XLogP0.76
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-3-oxohexanal?
The IUPAC name of 2-acetyl-3-oxohexanal (CID 56620849) is 2-acetyl-3-oxohexanal.
What is the SMILES notation for 2-acetyl-3-oxohexanal?
The canonical SMILES for 2-acetyl-3-oxohexanal is CCCC(=O)C(C=O)C(C)=O.
What is the InChIKey of 2-acetyl-3-oxohexanal?
The InChIKey is JQXQLERQGYDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-3-4-8(11)7(5-9)6(2)10/h5,7H,3-4H2,1-2H3.
What are the key properties of 2-acetyl-3-oxohexanal?
2-acetyl-3-oxohexanal has a molecular weight of 156.18 g/mol, XLogP of 0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-3-oxohexanal is sourced from PubChem (CID 56620849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).