2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

C17H21NO2 — CID 135399215

IUPAC2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-4-13(18-12-8-6-5-7-9-12)16-14(19)10-17(2,3)11-15(16)20/h5-9,19H,4,10-11H2,1-3H3/b18-13+
InChIKeyNTMCDFNAJSZROE-QGOAFFKASA-N
MW271.36 g/mol
LogP4.37
Rot. Bonds3

About 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one

2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135399215) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
PubChem CID135399215
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
SMILESCC/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C17H21NO2/c1-4-13(18-12-8-6-5-7-9-12)16-14(19)10-17(2,3)11-15(16)20/h5-9,19H,4,10-11H2,1-3H3/b18-13+
InChIKeyNTMCDFNAJSZROE-QGOAFFKASA-N
XLogP4.37
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The IUPAC name of 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one (CID 135399215) is 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one.
What is the SMILES notation for 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The canonical SMILES for 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is CC/C(=N\c1ccccc1)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
The InChIKey is NTMCDFNAJSZROE-QGOAFFKASA-N. The full InChI is InChI=1S/C17H21NO2/c1-4-13(18-12-8-6-5-7-9-12)16-14(19)10-17(2,3)11-15(16)20/h5-9,19H,4,10-11H2,1-3H3/b18-13+.
What are the key properties of 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one?
2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 271.36 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(C-ethyl-N-phenylcarbonimidoyl)-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135399215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).