(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone

C15H15ClO — CID 138453692

IUPAC(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone
SMILESO=C(/C1=C/CC/C=C\CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+
InChIKeyJFJCFUXIGLMBCP-CTIYNGTBSA-N
MW246.74 g/mol
LogP4.58
Rot. Bonds2

About (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone

(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone (PubChem CID 138453692) has the molecular formula C15H15ClO and a molecular weight of 246.74 g/mol. Its IUPAC name is (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone
PubChem CID138453692
Molecular FormulaC15H15ClO
Molecular Weight246.74 g/mol
Exact Mass246.08
IUPAC Name(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone
SMILESO=C(/C1=C/CC/C=C\CC1)c1ccc(Cl)cc1
InChIInChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+
InChIKeyJFJCFUXIGLMBCP-CTIYNGTBSA-N
XLogP4.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone (CID 138453692) is (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone is O=C(/C1=C/CC/C=C\CC1)c1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone?
The InChIKey is JFJCFUXIGLMBCP-CTIYNGTBSA-N. The full InChI is InChI=1S/C15H15ClO/c16-14-10-8-13(9-11-14)15(17)12-6-4-2-1-3-5-7-12/h1-2,7-11H,3-6H2/b2-1-,12-7+.
What are the key properties of (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone?
(4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone has a molecular weight of 246.74 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(1E,5Z)-cycloocta-1,5-dien-1-yl]methanone is sourced from PubChem (CID 138453692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).