[(E)-6-oxohex-4-enyl] benzoate

C13H14O3 — CID 102059213

IUPAC[(E)-6-oxohex-4-enyl] benzoate
SMILESO=C/C=C/CCCOC(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h1,3-6,8-10H,2,7,11H2/b6-1+
InChIKeyNISKRVIHHUPATO-LZCJLJQNSA-N
MW218.25 g/mol
LogP2.38
Rot. Bonds6

About [(E)-6-oxohex-4-enyl] benzoate

[(E)-6-oxohex-4-enyl] benzoate (PubChem CID 102059213) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(E)-6-oxohex-4-enyl] benzoate.

Molecular Properties

Compound Name[(E)-6-oxohex-4-enyl] benzoate
PubChem CID102059213
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name[(E)-6-oxohex-4-enyl] benzoate
SMILESO=C/C=C/CCCOC(=O)c1ccccc1
InChIInChI=1S/C13H14O3/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h1,3-6,8-10H,2,7,11H2/b6-1+
InChIKeyNISKRVIHHUPATO-LZCJLJQNSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.38
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-11-oxoundec-9-enyl] benzoate
CID 11108985
[(E)-5-iodopent-4-enyl] benzoate
CID 102327620
20-oxoicos-10-enyl benzoate
CID 168984683
5-oxopentyl benzoate
CID 569875
[(E)-4-oxobut-2-enyl] benzoate
CID 10943265
12-chlorododecyl benzoate
CID 89400525
(111C)butyl benzoate
CID 11994383
[(E)-11,11-diethoxyundec-9-enyl] benzoate
CID 11122026
4,4-dichlorobutyl benzoate
CID 154188373
4,4-dimethylpentyl benzoate
CID 138733970
2-benzoyloxyethyl benzoate;ethene
CID 67969171
3-aminopropyl benzoate;ethane
CID 144783067

Frequently Asked Questions

What is the IUPAC name of [(E)-6-oxohex-4-enyl] benzoate?
The IUPAC name of [(E)-6-oxohex-4-enyl] benzoate (CID 102059213) is [(E)-6-oxohex-4-enyl] benzoate.
What is the SMILES notation for [(E)-6-oxohex-4-enyl] benzoate?
The canonical SMILES for [(E)-6-oxohex-4-enyl] benzoate is O=C/C=C/CCCOC(=O)c1ccccc1.
What is the InChIKey of [(E)-6-oxohex-4-enyl] benzoate?
The InChIKey is NISKRVIHHUPATO-LZCJLJQNSA-N. The full InChI is InChI=1S/C13H14O3/c14-10-6-1-2-7-11-16-13(15)12-8-4-3-5-9-12/h1,3-6,8-10H,2,7,11H2/b6-1+.
What are the key properties of [(E)-6-oxohex-4-enyl] benzoate?
[(E)-6-oxohex-4-enyl] benzoate has a molecular weight of 218.25 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-6-oxohex-4-enyl] benzoate is sourced from PubChem (CID 102059213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).