4-oxopent-2-ynoic acid

C5H4O3 — CID 57311770

IUPAC4-oxopent-2-ynoic acid
SMILESCC(=O)C#CC(=O)O
InChIInChI=1S/C5H4O3/c1-4(6)2-3-5(7)8/h1H3,(H,7,8)
InChIKeyOYVCPHJJFPNOTH-UHFFFAOYSA-N
MW112.08 g/mol
LogP-0.34
Rot. Bonds

About 4-oxopent-2-ynoic acid

4-oxopent-2-ynoic acid (PubChem CID 57311770) has the molecular formula C5H4O3 and a molecular weight of 112.08 g/mol. Its IUPAC name is 4-oxopent-2-ynoic acid.

Molecular Properties

Compound Name4-oxopent-2-ynoic acid
PubChem CID57311770
Molecular FormulaC5H4O3
Molecular Weight112.08 g/mol
Exact Mass112.02
IUPAC Name4-oxopent-2-ynoic acid
SMILESCC(=O)C#CC(=O)O
InChIInChI=1S/C5H4O3/c1-4(6)2-3-5(7)8/h1H3,(H,7,8)
InChIKeyOYVCPHJJFPNOTH-UHFFFAOYSA-N
XLogP-0.34
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.08
LogP ≤ 5-0.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-oxopent-2-ynoic acid with MolForge

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

Launch Full Analysis

Related Compounds

hex-3-yne-2,5-dione
CID 11412356
potassium but-2-ynedioic acid
CID 18763942
magnesium;but-2-ynedioic acid;hydride
CID 173356014
octa-3,5-diyne-2,7-dione
CID 45085430
4-aminobut-3-yn-2-one
CID 173418861
acetic acid;gold;zinc
CID 170551758
3-methoxyprop-2-ynoic acid
CID 54098412
acetic acid
CID 158444727
3-trimethylsilyl(113C)prop-2-ynoic acid
CID 101015647
3-trimethylsilylprop-2-ynoic acid
CID 2760863
acetic acid;carbonocyanidic acid
CID 87059640
acetic acid;carbonocyanidic acid;hydrate
CID 173278847

Frequently Asked Questions

What is the IUPAC name of 4-oxopent-2-ynoic acid?
The IUPAC name of 4-oxopent-2-ynoic acid (CID 57311770) is 4-oxopent-2-ynoic acid.
What is the SMILES notation for 4-oxopent-2-ynoic acid?
The canonical SMILES for 4-oxopent-2-ynoic acid is CC(=O)C#CC(=O)O.
What is the InChIKey of 4-oxopent-2-ynoic acid?
The InChIKey is OYVCPHJJFPNOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4O3/c1-4(6)2-3-5(7)8/h1H3,(H,7,8).
What are the key properties of 4-oxopent-2-ynoic acid?
4-oxopent-2-ynoic acid has a molecular weight of 112.08 g/mol, XLogP of -0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxopent-2-ynoic acid is sourced from PubChem (CID 57311770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).