[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate

C7H10O4 — CID 21467104

IUPAC[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate
SMILESCO/C=C(\OC(C)=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-5(8)7(4-10-3)11-6(2)9/h4H,1-3H3/b7-4-
InChIKeyFNJQMZSSPJYRSD-DAXSKMNVSA-N
MW158.15 g/mol
LogP0.63
Rot. Bonds3

About [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate

[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate (PubChem CID 21467104) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate
PubChem CID21467104
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate
SMILESCO/C=C(\OC(C)=O)C(C)=O
InChIInChI=1S/C7H10O4/c1-5(8)7(4-10-3)11-6(2)9/h4H,1-3H3/b7-4-
InChIKeyFNJQMZSSPJYRSD-DAXSKMNVSA-N
XLogP0.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate?
The IUPAC name of [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate (CID 21467104) is [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate.
What is the SMILES notation for [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate?
The canonical SMILES for [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate is CO/C=C(\OC(C)=O)C(C)=O.
What is the InChIKey of [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate?
The InChIKey is FNJQMZSSPJYRSD-DAXSKMNVSA-N. The full InChI is InChI=1S/C7H10O4/c1-5(8)7(4-10-3)11-6(2)9/h4H,1-3H3/b7-4-.
What are the key properties of [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate?
[(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate has a molecular weight of 158.15 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-methoxy-3-oxobut-1-en-2-yl] acetate is sourced from PubChem (CID 21467104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).