1-(2-oxobut-3-enoxy)but-3-en-2-one

C8H10O3 — CID 88807152

IUPAC1-(2-oxobut-3-enoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(=O)C=C
InChIInChI=1S/C8H10O3/c1-3-7(9)5-11-6-8(10)4-2/h3-4H,1-2,5-6H2
InChIKeyQTGGBPFEDDWPNZ-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.51
Rot. Bonds6

About 1-(2-oxobut-3-enoxy)but-3-en-2-one

1-(2-oxobut-3-enoxy)but-3-en-2-one (PubChem CID 88807152) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 1-(2-oxobut-3-enoxy)but-3-en-2-one.

Molecular Properties

Compound Name1-(2-oxobut-3-enoxy)but-3-en-2-one
PubChem CID88807152
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name1-(2-oxobut-3-enoxy)but-3-en-2-one
SMILESC=CC(=O)COCC(=O)C=C
InChIInChI=1S/C8H10O3/c1-3-7(9)5-11-6-8(10)4-2/h3-4H,1-2,5-6H2
InChIKeyQTGGBPFEDDWPNZ-UHFFFAOYSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-oxobut-3-enoxy)but-3-en-2-one?
The IUPAC name of 1-(2-oxobut-3-enoxy)but-3-en-2-one (CID 88807152) is 1-(2-oxobut-3-enoxy)but-3-en-2-one.
What is the SMILES notation for 1-(2-oxobut-3-enoxy)but-3-en-2-one?
The canonical SMILES for 1-(2-oxobut-3-enoxy)but-3-en-2-one is C=CC(=O)COCC(=O)C=C.
What is the InChIKey of 1-(2-oxobut-3-enoxy)but-3-en-2-one?
The InChIKey is QTGGBPFEDDWPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-3-7(9)5-11-6-8(10)4-2/h3-4H,1-2,5-6H2.
What are the key properties of 1-(2-oxobut-3-enoxy)but-3-en-2-one?
1-(2-oxobut-3-enoxy)but-3-en-2-one has a molecular weight of 154.16 g/mol, XLogP of 0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-oxobut-3-enoxy)but-3-en-2-one is sourced from PubChem (CID 88807152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).