4-oxopentanoic acid

C5H8O3 — CID 11579

IUPAC4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyJOOXCMJARBKPKM-UHFFFAOYSA-N
MW116.12 g/mol
LogP0.44
Rot. Bonds3

About 4-oxopentanoic acid

4-oxopentanoic acid (PubChem CID 11579) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is 4-oxopentanoic acid.

Molecular Properties

Compound Name4-oxopentanoic acid
PubChem CID11579
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Name4-oxopentanoic acid
SMILESCC(=O)CCC(=O)O
InChIInChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyJOOXCMJARBKPKM-UHFFFAOYSA-N
XLogP0.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-oxopentanoic acid?
The IUPAC name of 4-oxopentanoic acid (CID 11579) is 4-oxopentanoic acid.
What is the SMILES notation for 4-oxopentanoic acid?
The canonical SMILES for 4-oxopentanoic acid is CC(=O)CCC(=O)O.
What is the InChIKey of 4-oxopentanoic acid?
The InChIKey is JOOXCMJARBKPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-4(6)2-3-5(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of 4-oxopentanoic acid?
4-oxopentanoic acid has a molecular weight of 116.12 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopentanoic acid is sourced from PubChem (CID 11579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).