[(E)-5-acetyl-6-oxohept-2-enyl] acetate

C11H16O4 — CID 101112074

IUPAC[(E)-5-acetyl-6-oxohept-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h4-5,11H,6-7H2,1-3H3/b5-4+
InChIKeyLGXFEOOTRUCIBH-SNAWJCMRSA-N
MW212.24 g/mol
LogP1.29
Rot. Bonds6

About [(E)-5-acetyl-6-oxohept-2-enyl] acetate

[(E)-5-acetyl-6-oxohept-2-enyl] acetate (PubChem CID 101112074) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is [(E)-5-acetyl-6-oxohept-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-5-acetyl-6-oxohept-2-enyl] acetate
PubChem CID101112074
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name[(E)-5-acetyl-6-oxohept-2-enyl] acetate
SMILESCC(=O)OC/C=C/CC(C(C)=O)C(C)=O
InChIInChI=1S/C11H16O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h4-5,11H,6-7H2,1-3H3/b5-4+
InChIKeyLGXFEOOTRUCIBH-SNAWJCMRSA-N
XLogP1.29
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-5-acetyl-6-oxohept-2-enyl] acetate?
The IUPAC name of [(E)-5-acetyl-6-oxohept-2-enyl] acetate (CID 101112074) is [(E)-5-acetyl-6-oxohept-2-enyl] acetate.
What is the SMILES notation for [(E)-5-acetyl-6-oxohept-2-enyl] acetate?
The canonical SMILES for [(E)-5-acetyl-6-oxohept-2-enyl] acetate is CC(=O)OC/C=C/CC(C(C)=O)C(C)=O.
What is the InChIKey of [(E)-5-acetyl-6-oxohept-2-enyl] acetate?
The InChIKey is LGXFEOOTRUCIBH-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(12)11(9(2)13)6-4-5-7-15-10(3)14/h4-5,11H,6-7H2,1-3H3/b5-4+.
What are the key properties of [(E)-5-acetyl-6-oxohept-2-enyl] acetate?
[(E)-5-acetyl-6-oxohept-2-enyl] acetate has a molecular weight of 212.24 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-5-acetyl-6-oxohept-2-enyl] acetate is sourced from PubChem (CID 101112074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).