3-oxo-3-prop-1-enoxypropanoic acid

C6H8O4 — CID 139900302

IUPAC3-oxo-3-prop-1-enoxypropanoic acid
SMILESCC=COC(=O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-2-3-10-6(9)4-5(7)8/h2-3H,4H2,1H3,(H,7,8)
InChIKeyKZKGMAKLCZKMKV-UHFFFAOYSA-N
MW144.13 g/mol
LogP0.54
Rot. Bonds3

About 3-oxo-3-prop-1-enoxypropanoic acid

3-oxo-3-prop-1-enoxypropanoic acid (PubChem CID 139900302) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-oxo-3-prop-1-enoxypropanoic acid.

Molecular Properties

Compound Name3-oxo-3-prop-1-enoxypropanoic acid
PubChem CID139900302
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-oxo-3-prop-1-enoxypropanoic acid
SMILESCC=COC(=O)CC(=O)O
InChIInChI=1S/C6H8O4/c1-2-3-10-6(9)4-5(7)8/h2-3H,4H2,1H3,(H,7,8)
InChIKeyKZKGMAKLCZKMKV-UHFFFAOYSA-N
XLogP0.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-oxo-3-prop-1-enoxypropanoic 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 3-oxo-3-prop-1-enoxypropanoic acid?
The IUPAC name of 3-oxo-3-prop-1-enoxypropanoic acid (CID 139900302) is 3-oxo-3-prop-1-enoxypropanoic acid.
What is the SMILES notation for 3-oxo-3-prop-1-enoxypropanoic acid?
The canonical SMILES for 3-oxo-3-prop-1-enoxypropanoic acid is CC=COC(=O)CC(=O)O.
What is the InChIKey of 3-oxo-3-prop-1-enoxypropanoic acid?
The InChIKey is KZKGMAKLCZKMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-3-10-6(9)4-5(7)8/h2-3H,4H2,1H3,(H,7,8).
What are the key properties of 3-oxo-3-prop-1-enoxypropanoic acid?
3-oxo-3-prop-1-enoxypropanoic acid has a molecular weight of 144.13 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-prop-1-enoxypropanoic acid is sourced from PubChem (CID 139900302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).