4-oxohexanoic acid

C6H10O3 — CID 3799774

IUPAC4-oxohexanoic acid
SMILESCCC(=O)CCC(=O)O
InChIInChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyCLJBDOUIEHLLEN-UHFFFAOYSA-N
MW130.14 g/mol
LogP0.83
Rot. Bonds4

About 4-oxohexanoic acid

4-oxohexanoic acid (PubChem CID 3799774) has the molecular formula C6H10O3 and a molecular weight of 130.14 g/mol. Its IUPAC name is 4-oxohexanoic acid.

Molecular Properties

Compound Name4-oxohexanoic acid
PubChem CID3799774
Molecular FormulaC6H10O3
Molecular Weight130.14 g/mol
Exact Mass130.06
IUPAC Name4-oxohexanoic acid
SMILESCCC(=O)CCC(=O)O
InChIInChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChIKeyCLJBDOUIEHLLEN-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

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Frequently Asked Questions

What is the IUPAC name of 4-oxohexanoic acid?
The IUPAC name of 4-oxohexanoic acid (CID 3799774) is 4-oxohexanoic acid.
What is the SMILES notation for 4-oxohexanoic acid?
The canonical SMILES for 4-oxohexanoic acid is CCC(=O)CCC(=O)O.
What is the InChIKey of 4-oxohexanoic acid?
The InChIKey is CLJBDOUIEHLLEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O3/c1-2-5(7)3-4-6(8)9/h2-4H2,1H3,(H,8,9).
What are the key properties of 4-oxohexanoic acid?
4-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 4-oxohexanoic acid is sourced from PubChem (CID 3799774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).