[(Z)-5-oxohept-3-en-3-yl] benzoate

C14H16O3 — CID 11850878

IUPAC[(Z)-5-oxohept-3-en-3-yl] benzoate
SMILESCCC(=O)/C=C(/CC)OC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-12(15)10-13(4-2)17-14(16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-10-
InChIKeyHLVSLUNWAOCPDE-RAXLEYEMSA-N
MW232.28 g/mol
LogP3.12
Rot. Bonds5

About [(Z)-5-oxohept-3-en-3-yl] benzoate

[(Z)-5-oxohept-3-en-3-yl] benzoate (PubChem CID 11850878) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is [(Z)-5-oxohept-3-en-3-yl] benzoate.

Molecular Properties

Compound Name[(Z)-5-oxohept-3-en-3-yl] benzoate
PubChem CID11850878
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name[(Z)-5-oxohept-3-en-3-yl] benzoate
SMILESCCC(=O)/C=C(/CC)OC(=O)c1ccccc1
InChIInChI=1S/C14H16O3/c1-3-12(15)10-13(4-2)17-14(16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-10-
InChIKeyHLVSLUNWAOCPDE-RAXLEYEMSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-oxopent-2-en-3-yl benzoate
CID 175289286
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
(E)-1-(methylamino)-1-phenylpent-1-en-3-one
CID 121010171
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
benzenecarboperoxoic acid;propane
CID 87106834
[(Z)-3-benzoyloxy-1-ethoxy-3-phenylprop-2-enylidene]chromium
CID 11038038
CID 58750532
CID 58750532
pent-1-en-2-yl benzoate
CID 13444592
[(Z)-4-hydroxybut-2-en-2-yl] benzoate
CID 89246764
oxaldehydoyl benzoate
CID 54378501
CID 158970570
CID 158970570

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-oxohept-3-en-3-yl] benzoate?
The IUPAC name of [(Z)-5-oxohept-3-en-3-yl] benzoate (CID 11850878) is [(Z)-5-oxohept-3-en-3-yl] benzoate.
What is the SMILES notation for [(Z)-5-oxohept-3-en-3-yl] benzoate?
The canonical SMILES for [(Z)-5-oxohept-3-en-3-yl] benzoate is CCC(=O)/C=C(/CC)OC(=O)c1ccccc1.
What is the InChIKey of [(Z)-5-oxohept-3-en-3-yl] benzoate?
The InChIKey is HLVSLUNWAOCPDE-RAXLEYEMSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-12(15)10-13(4-2)17-14(16)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3/b13-10-.
What are the key properties of [(Z)-5-oxohept-3-en-3-yl] benzoate?
[(Z)-5-oxohept-3-en-3-yl] benzoate has a molecular weight of 232.28 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-oxohept-3-en-3-yl] benzoate is sourced from PubChem (CID 11850878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).