5-oxohexanoic acid

C6H10O3 — CID 18407

IUPAC5-oxohexanoic acid
SMILESCC(=O)CCCC(=O)O
InChIInChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyMGTZCLMLSSAXLD-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.83
Rot. Bonds4

About 5-oxohexanoic acid

5-oxohexanoic acid (PubChem CID 18407) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 5-oxohexanoic acid.

Molecular Properties

Compound Name5-oxohexanoic acid
PubChem CID18407
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name5-oxohexanoic acid
SMILESCC(=O)CCCC(=O)O
InChIInChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyMGTZCLMLSSAXLD-UHFFFAOYSA-N
XLogP0.83
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.14
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-oxohexanoic acid?
The IUPAC name of 5-oxohexanoic acid (CID 18407) is 5-oxohexanoic acid.
What is the SMILES notation for 5-oxohexanoic acid?
The canonical SMILES for 5-oxohexanoic acid is CC(=O)CCCC(=O)O.
What is the InChIKey of 5-oxohexanoic acid?
The InChIKey is MGTZCLMLSSAXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 5-oxohexanoic acid?
5-oxohexanoic acid has a molecular weight of 130.14 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxohexanoic acid is sourced from PubChem (CID 18407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).