3-oxobut-1-enyl 2-oxopropanoate

C7H8O4 — CID 166771379

IUPAC3-oxobut-1-enyl 2-oxopropanoate
SMILESCC(=O)C=COC(=O)C(C)=O
InChIInChI=1S/C7H8O4/c1-5(8)3-4-11-7(10)6(2)9/h3-4H,1-2H3
InChIKeyICXIPYFYQTUBKC-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.22
Rot. Bonds3

About 3-oxobut-1-enyl 2-oxopropanoate

3-oxobut-1-enyl 2-oxopropanoate (PubChem CID 166771379) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-oxobut-1-enyl 2-oxopropanoate.

Molecular Properties

Compound Name3-oxobut-1-enyl 2-oxopropanoate
PubChem CID166771379
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name3-oxobut-1-enyl 2-oxopropanoate
SMILESCC(=O)C=COC(=O)C(C)=O
InChIInChI=1S/C7H8O4/c1-5(8)3-4-11-7(10)6(2)9/h3-4H,1-2H3
InChIKeyICXIPYFYQTUBKC-UHFFFAOYSA-N
XLogP0.22
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5Z,7E)-deca-3,5,7-triene-2,9-dione
CID 10749538
formyl 2-oxopropanoate
CID 57478633
(E)-hex-3-ene-2,5-dione
CID 5363639
4-methylperoxybut-3-en-2-one
CID 72556406
[(1E,3Z)-4-acetyloxy-3-methylbuta-1,3-dienyl] acetate
CID 15916858
6-oxohepta-2,4-dienal
CID 54295604
(E)-4-(2-hydroxyethoxy)but-3-en-2-one
CID 13225454
oxaldehydoyl 2-oxopropanoate
CID 54511142
(3Z,5E)-octa-3,5-dien-2-one
CID 6428552
[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl] acetate
CID 88823563
[(E)-3-oxobut-1-enyl] N-tert-butyl-N-prop-2-enylcarbamate
CID 177106046
methyl (2E,4E)-6-oxohepta-2,4-dienoate
CID 13383933

Frequently Asked Questions

What is the IUPAC name of 3-oxobut-1-enyl 2-oxopropanoate?
The IUPAC name of 3-oxobut-1-enyl 2-oxopropanoate (CID 166771379) is 3-oxobut-1-enyl 2-oxopropanoate.
What is the SMILES notation for 3-oxobut-1-enyl 2-oxopropanoate?
The canonical SMILES for 3-oxobut-1-enyl 2-oxopropanoate is CC(=O)C=COC(=O)C(C)=O.
What is the InChIKey of 3-oxobut-1-enyl 2-oxopropanoate?
The InChIKey is ICXIPYFYQTUBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-5(8)3-4-11-7(10)6(2)9/h3-4H,1-2H3.
What are the key properties of 3-oxobut-1-enyl 2-oxopropanoate?
3-oxobut-1-enyl 2-oxopropanoate has a molecular weight of 156.14 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxobut-1-enyl 2-oxopropanoate is sourced from PubChem (CID 166771379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).