[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate

C9H12O5 — CID 44566756

IUPAC[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\OC(C)=O)C(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)9(14-8(3)12)4-5-13-7(2)11/h4H,5H2,1-3H3/b9-4-
InChIKeyYQDABKGPQPEEJJ-WTKPLQERSA-N
MW200.19 g/mol
LogP0.59
Rot. Bonds4

About [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate

[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate (PubChem CID 44566756) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
PubChem CID44566756
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\OC(C)=O)C(C)=O
InChIInChI=1S/C9H12O5/c1-6(10)9(14-8(3)12)4-5-13-7(2)11/h4H,5H2,1-3H3/b9-4-
InChIKeyYQDABKGPQPEEJJ-WTKPLQERSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-3-acetyloxy-4-oxopent-2-enyl] acetate?
The IUPAC name of [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate (CID 44566756) is [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate.
What is the SMILES notation for [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate?
The canonical SMILES for [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate is CC(=O)OC/C=C(\OC(C)=O)C(C)=O.
What is the InChIKey of [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate?
The InChIKey is YQDABKGPQPEEJJ-WTKPLQERSA-N. The full InChI is InChI=1S/C9H12O5/c1-6(10)9(14-8(3)12)4-5-13-7(2)11/h4H,5H2,1-3H3/b9-4-.
What are the key properties of [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate?
[(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate has a molecular weight of 200.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-acetyloxy-4-oxopent-2-enyl] acetate is sourced from PubChem (CID 44566756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).