[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate

C9H12O5 — CID 14634468

IUPAC[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC(OC(C)=O)/C(C)=C/C=O
InChIInChI=1S/C9H12O5/c1-6(4-5-10)9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3/b6-4+
InChIKeyTVNDWUTXQOGZAI-GQCTYLIASA-N
MW200.19 g/mol
LogP0.58
Rot. Bonds4

About [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate

[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate (PubChem CID 14634468) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate
PubChem CID14634468
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate
SMILESCC(=O)OC(OC(C)=O)/C(C)=C/C=O
InChIInChI=1S/C9H12O5/c1-6(4-5-10)9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3/b6-4+
InChIKeyTVNDWUTXQOGZAI-GQCTYLIASA-N
XLogP0.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate?
The IUPAC name of [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate (CID 14634468) is [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate.
What is the SMILES notation for [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate?
The canonical SMILES for [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate is CC(=O)OC(OC(C)=O)/C(C)=C/C=O.
What is the InChIKey of [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate?
The InChIKey is TVNDWUTXQOGZAI-GQCTYLIASA-N. The full InChI is InChI=1S/C9H12O5/c1-6(4-5-10)9(13-7(2)11)14-8(3)12/h4-5,9H,1-3H3/b6-4+.
What are the key properties of [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate?
[(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate has a molecular weight of 200.19 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-acetyloxy-2-methyl-4-oxobut-2-enyl] acetate is sourced from PubChem (CID 14634468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).