2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C₂₄H₂₇NO₂ — CID 135416798

About 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135416798) has the molecular formula C₂₄H₂₇NO₂ and a molecular weight of 361.48 g/mol. Its IUPAC name is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

• Compound Name: 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
• PubChem CID: 135416798
• Molecular Formula: C₂₄H₂₇NO₂
• Molecular Weight: 361.48 g/mol
• Exact Mass: 361.20
• IUPAC Name: 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
• SMILES: CC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCc2ccccc2)C1
• InChI: InChI=1S/C24H27NO2/c1-24(2)16-20(25-14-13-18-9-5-3-6-10-18)23(22(27)17-24)21(26)15-19-11-7-4-8-12-19/h3-12,26H,13-17H2,1-2H3/b23-21?,25-20+
• InChIKey: UPSMDXTWPWIEGZ-QGOCBHNSSA-N
• XLogP: 5.11
• TPSA: 49.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.48
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?

The IUPAC name of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135416798) is 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

What is the SMILES notation for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?

The canonical SMILES for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2ccccc2)/C(=N/CCc2ccccc2)C1.

What is the InChIKey of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?

The InChIKey is UPSMDXTWPWIEGZ-QGOCBHNSSA-N. The full InChI is InChI=1S/C24H27NO2/c1-24(2)16-20(25-14-13-18-9-5-3-6-10-18)23(22(27)17-24)21(26)15-19-11-7-4-8-12-19/h3-12,26H,13-17H2,1-2H3/b23-21?,25-20+.

What are the key properties of 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?

2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 361.48 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135416798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135416798 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.