2-acetyl-2-hydroxy-3-oxohexanal

C8H12O4 — CID 173165711

IUPAC2-acetyl-2-hydroxy-3-oxohexanal
SMILESCCCC(=O)C(O)(C=O)C(C)=O
InChIInChI=1S/C8H12O4/c1-3-4-7(11)8(12,5-9)6(2)10/h5,12H,3-4H2,1-2H3
InChIKeyUQTZKDRUWLVKFY-UHFFFAOYSA-N
MW172.18 g/mol
LogP-0.13
Rot. Bonds5

About 2-acetyl-2-hydroxy-3-oxohexanal

2-acetyl-2-hydroxy-3-oxohexanal (PubChem CID 173165711) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-acetyl-2-hydroxy-3-oxohexanal.

Molecular Properties

Compound Name2-acetyl-2-hydroxy-3-oxohexanal
PubChem CID173165711
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-acetyl-2-hydroxy-3-oxohexanal
SMILESCCCC(=O)C(O)(C=O)C(C)=O
InChIInChI=1S/C8H12O4/c1-3-4-7(11)8(12,5-9)6(2)10/h5,12H,3-4H2,1-2H3
InChIKeyUQTZKDRUWLVKFY-UHFFFAOYSA-N
XLogP-0.13
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-hydroxy-3-oxohexanal?
The IUPAC name of 2-acetyl-2-hydroxy-3-oxohexanal (CID 173165711) is 2-acetyl-2-hydroxy-3-oxohexanal.
What is the SMILES notation for 2-acetyl-2-hydroxy-3-oxohexanal?
The canonical SMILES for 2-acetyl-2-hydroxy-3-oxohexanal is CCCC(=O)C(O)(C=O)C(C)=O.
What is the InChIKey of 2-acetyl-2-hydroxy-3-oxohexanal?
The InChIKey is UQTZKDRUWLVKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-4-7(11)8(12,5-9)6(2)10/h5,12H,3-4H2,1-2H3.
What are the key properties of 2-acetyl-2-hydroxy-3-oxohexanal?
2-acetyl-2-hydroxy-3-oxohexanal has a molecular weight of 172.18 g/mol, XLogP of -0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-hydroxy-3-oxohexanal is sourced from PubChem (CID 173165711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).