[(E)-4-oxohept-5-enyl] benzoate

C14H16O3 — CID 138965533

IUPAC[(E)-4-oxohept-5-enyl] benzoate
SMILESC/C=C/C(=O)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-2-7-13(15)10-6-11-17-14(16)12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+
InChIKeyUEBLOZOMNCGBLC-FARCUNLSSA-N
MW232.28 g/mol
LogP2.77
Rot. Bonds6

About [(E)-4-oxohept-5-enyl] benzoate

[(E)-4-oxohept-5-enyl] benzoate (PubChem CID 138965533) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(E)-4-oxohept-5-enyl] benzoate.

Molecular Properties

Compound Name[(E)-4-oxohept-5-enyl] benzoate
PubChem CID138965533
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(E)-4-oxohept-5-enyl] benzoate
SMILESC/C=C/C(=O)CCCOC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-2-7-13(15)10-6-11-17-14(16)12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+
InChIKeyUEBLOZOMNCGBLC-FARCUNLSSA-N
XLogP2.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-oxohept-5-enyl] benzoate?
The IUPAC name of [(E)-4-oxohept-5-enyl] benzoate (CID 138965533) is [(E)-4-oxohept-5-enyl] benzoate.
What is the SMILES notation for [(E)-4-oxohept-5-enyl] benzoate?
The canonical SMILES for [(E)-4-oxohept-5-enyl] benzoate is C/C=C/C(=O)CCCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-4-oxohept-5-enyl] benzoate?
The InChIKey is UEBLOZOMNCGBLC-FARCUNLSSA-N. The full InChI is InChI=1S/C14H16O3/c1-2-7-13(15)10-6-11-17-14(16)12-8-4-3-5-9-12/h2-5,7-9H,6,10-11H2,1H3/b7-2+.
What are the key properties of [(E)-4-oxohept-5-enyl] benzoate?
[(E)-4-oxohept-5-enyl] benzoate has a molecular weight of 232.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-oxohept-5-enyl] benzoate is sourced from PubChem (CID 138965533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).