(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one

C15H17ClO — CID 12682640

IUPAC(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
SMILESO=C1CCCCCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO/c16-14-9-7-12(8-10-14)11-13-5-3-1-2-4-6-15(13)17/h7-11H,1-6H2/b13-11+
InChIKeyINXYLQNKCKUCJY-ACCUITESSA-N
MW248.75 g/mol
LogP4.65
Rot. Bonds1

About (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one

(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one (PubChem CID 12682640) has the molecular formula C15H17ClO and a molecular weight of 248.75 g/mol. Its IUPAC name is (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
PubChem CID12682640
Molecular FormulaC15H17ClO
Molecular Weight248.75 g/mol
Exact Mass248.10
IUPAC Name(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
SMILESO=C1CCCCCC/C1=C\c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO/c16-14-9-7-12(8-10-14)11-13-5-3-1-2-4-6-15(13)17/h7-11H,1-6H2/b13-11+
InChIKeyINXYLQNKCKUCJY-ACCUITESSA-N
XLogP4.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.75
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one?
The IUPAC name of (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one (CID 12682640) is (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one.
What is the SMILES notation for (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one?
The canonical SMILES for (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one is O=C1CCCCCC/C1=C\c1ccc(Cl)cc1.
What is the InChIKey of (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one?
The InChIKey is INXYLQNKCKUCJY-ACCUITESSA-N. The full InChI is InChI=1S/C15H17ClO/c16-14-9-7-12(8-10-14)11-13-5-3-1-2-4-6-15(13)17/h7-11H,1-6H2/b13-11+.
What are the key properties of (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one?
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one has a molecular weight of 248.75 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one is sourced from PubChem (CID 12682640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).