4-oxobut-2-enyl 3-oxobutanoate

C8H10O4 — CID 174572050

IUPAC4-oxobut-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CC=O
InChIInChI=1S/C8H10O4/c1-7(10)6-8(11)12-5-3-2-4-9/h2-4H,5-6H2,1H3
InChIKeyKXDIQVHTTSRXCL-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.26
Rot. Bonds5

About 4-oxobut-2-enyl 3-oxobutanoate

4-oxobut-2-enyl 3-oxobutanoate (PubChem CID 174572050) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-oxobut-2-enyl 3-oxobutanoate.

Molecular Properties

Compound Name4-oxobut-2-enyl 3-oxobutanoate
PubChem CID174572050
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-oxobut-2-enyl 3-oxobutanoate
SMILESCC(=O)CC(=O)OCC=CC=O
InChIInChI=1S/C8H10O4/c1-7(10)6-8(11)12-5-3-2-4-9/h2-4H,5-6H2,1H3
InChIKeyKXDIQVHTTSRXCL-UHFFFAOYSA-N
XLogP0.26
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-oxobut-2-enyl 3-oxobutanoate 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

3-methylbut-2-enyl 3-oxobutanoate
CID 4173429
(5-amino-5-sulfanylidenepent-2-enyl) 3-oxobutanoate
CID 174558687
3-pyrrolidin-1-ylbut-2-enyl 3-oxobutanoate
CID 174862444
CID 87856931
CID 87856931
bis[(2E,4E)-deca-2,4-dienyl] propanedioate
CID 88791997
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
3-thiophen-2-ylprop-2-enyl 3-oxobutanoate
CID 54311727

Frequently Asked Questions

What is the IUPAC name of 4-oxobut-2-enyl 3-oxobutanoate?
The IUPAC name of 4-oxobut-2-enyl 3-oxobutanoate (CID 174572050) is 4-oxobut-2-enyl 3-oxobutanoate.
What is the SMILES notation for 4-oxobut-2-enyl 3-oxobutanoate?
The canonical SMILES for 4-oxobut-2-enyl 3-oxobutanoate is CC(=O)CC(=O)OCC=CC=O.
What is the InChIKey of 4-oxobut-2-enyl 3-oxobutanoate?
The InChIKey is KXDIQVHTTSRXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-7(10)6-8(11)12-5-3-2-4-9/h2-4H,5-6H2,1H3.
What are the key properties of 4-oxobut-2-enyl 3-oxobutanoate?
4-oxobut-2-enyl 3-oxobutanoate has a molecular weight of 170.16 g/mol, XLogP of 0.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxobut-2-enyl 3-oxobutanoate is sourced from PubChem (CID 174572050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).