ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate

C15H17ClO3 — CID 135086842

IUPACethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c1-2-19-15(18)7-5-3-4-6-14(17)12-8-10-13(16)11-9-12/h5,7-11H,2-4,6H2,1H3/b7-5+
InChIKeyZTCLYYQDDCLKAC-FNORWQNLSA-N
MW280.75 g/mol
LogP3.81
Rot. Bonds7

About ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate

ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate (PubChem CID 135086842) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate
PubChem CID135086842
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Nameethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CCCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c1-2-19-15(18)7-5-3-4-6-14(17)12-8-10-13(16)11-9-12/h5,7-11H,2-4,6H2,1H3/b7-5+
InChIKeyZTCLYYQDDCLKAC-FNORWQNLSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.81
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 ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate?
The IUPAC name of ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate (CID 135086842) is ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate is CCOC(=O)/C=C/CCCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate?
The InChIKey is ZTCLYYQDDCLKAC-FNORWQNLSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-2-19-15(18)7-5-3-4-6-14(17)12-8-10-13(16)11-9-12/h5,7-11H,2-4,6H2,1H3/b7-5+.
What are the key properties of ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate?
ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate has a molecular weight of 280.75 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-7-(4-chlorophenyl)-7-oxohept-2-enoate is sourced from PubChem (CID 135086842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).