[(E)-8-oxooct-2-enyl] acetate

C10H16O3 — CID 44521597

IUPAC[(E)-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCCC=O
InChIInChI=1S/C10H16O3/c1-10(12)13-9-7-5-3-2-4-6-8-11/h5,7-8H,2-4,6,9H2,1H3/b7-5+
InChIKeyZHZGWKSSRVTFLD-FNORWQNLSA-N
MW184.23 g/mol
LogP1.87
Rot. Bonds7

About [(E)-8-oxooct-2-enyl] acetate

[(E)-8-oxooct-2-enyl] acetate (PubChem CID 44521597) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is [(E)-8-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-8-oxooct-2-enyl] acetate
PubChem CID44521597
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name[(E)-8-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C/CCCCC=O
InChIInChI=1S/C10H16O3/c1-10(12)13-9-7-5-3-2-4-6-8-11/h5,7-8H,2-4,6,9H2,1H3/b7-5+
InChIKeyZHZGWKSSRVTFLD-FNORWQNLSA-N
XLogP1.87
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-8-oxooct-2-enyl] acetate?
The IUPAC name of [(E)-8-oxooct-2-enyl] acetate (CID 44521597) is [(E)-8-oxooct-2-enyl] acetate.
What is the SMILES notation for [(E)-8-oxooct-2-enyl] acetate?
The canonical SMILES for [(E)-8-oxooct-2-enyl] acetate is CC(=O)OC/C=C/CCCCC=O.
What is the InChIKey of [(E)-8-oxooct-2-enyl] acetate?
The InChIKey is ZHZGWKSSRVTFLD-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O3/c1-10(12)13-9-7-5-3-2-4-6-8-11/h5,7-8H,2-4,6,9H2,1H3/b7-5+.
What are the key properties of [(E)-8-oxooct-2-enyl] acetate?
[(E)-8-oxooct-2-enyl] acetate has a molecular weight of 184.23 g/mol, XLogP of 1.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-8-oxooct-2-enyl] acetate is sourced from PubChem (CID 44521597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).