methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate

C15H17ClO2 — CID 10582512

IUPACmethyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-3-12(5-4-6-15(17)18-2)11-13-7-9-14(16)10-8-13/h4-5,7-11H,3,6H2,1-2H3/b5-4+,12-11+
InChIKeyCDKXTSBXIWZZJO-RUZVOTRSSA-N
MW264.75 g/mol
LogP4.25
Rot. Bonds5

About methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate

methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate (PubChem CID 10582512) has the molecular formula C15H17ClO2 and a molecular weight of 264.75 g/mol. Its IUPAC name is methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate.

Molecular Properties

Compound Namemethyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate
PubChem CID10582512
Molecular FormulaC15H17ClO2
Molecular Weight264.75 g/mol
Exact Mass264.09
IUPAC Namemethyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate
SMILESCCC(/C=C/CC(=O)OC)=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO2/c1-3-12(5-4-6-15(17)18-2)11-13-7-9-14(16)10-8-13/h4-5,7-11H,3,6H2,1-2H3/b5-4+,12-11+
InChIKeyCDKXTSBXIWZZJO-RUZVOTRSSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.75
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate?
The IUPAC name of methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate (CID 10582512) is methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate.
What is the SMILES notation for methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate?
The canonical SMILES for methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate is CCC(/C=C/CC(=O)OC)=C\c1ccc(Cl)cc1.
What is the InChIKey of methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate?
The InChIKey is CDKXTSBXIWZZJO-RUZVOTRSSA-N. The full InChI is InChI=1S/C15H17ClO2/c1-3-12(5-4-6-15(17)18-2)11-13-7-9-14(16)10-8-13/h4-5,7-11H,3,6H2,1-2H3/b5-4+,12-11+.
What are the key properties of methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate?
methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate has a molecular weight of 264.75 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5E)-5-[(4-chlorophenyl)methylidene]hept-3-enoate is sourced from PubChem (CID 10582512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).