5-hydroxy-3-oxohexanoic acid

C6H10O4 — CID 22023099

IUPAC5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)CC(=O)O
InChIInChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyZQPJZYKENZNLOW-UHFFFAOYSA-N
MW146.14 g/mol
LogP-0.20
Rot. Bonds4

About 5-hydroxy-3-oxohexanoic acid

5-hydroxy-3-oxohexanoic acid (PubChem CID 22023099) has the molecular formula C6H10O4 and a molecular weight of 146.14 g/mol. Its IUPAC name is 5-hydroxy-3-oxohexanoic acid.

Molecular Properties

Compound Name5-hydroxy-3-oxohexanoic acid
PubChem CID22023099
Molecular FormulaC6H10O4
Molecular Weight146.14 g/mol
Exact Mass146.06
IUPAC Name5-hydroxy-3-oxohexanoic acid
SMILESCC(O)CC(=O)CC(=O)O
InChIInChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h4,7H,2-3H2,1H3,(H,9,10)
InChIKeyZQPJZYKENZNLOW-UHFFFAOYSA-N
XLogP-0.20
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.14
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-oxohexanoic acid?
The IUPAC name of 5-hydroxy-3-oxohexanoic acid (CID 22023099) is 5-hydroxy-3-oxohexanoic acid.
What is the SMILES notation for 5-hydroxy-3-oxohexanoic acid?
The canonical SMILES for 5-hydroxy-3-oxohexanoic acid is CC(O)CC(=O)CC(=O)O.
What is the InChIKey of 5-hydroxy-3-oxohexanoic acid?
The InChIKey is ZQPJZYKENZNLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4/c1-4(7)2-5(8)3-6(9)10/h4,7H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-hydroxy-3-oxohexanoic acid?
5-hydroxy-3-oxohexanoic acid has a molecular weight of 146.14 g/mol, XLogP of -0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-oxohexanoic acid is sourced from PubChem (CID 22023099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).