cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

C26H39NO3 — CID 174379584

About cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one

cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (PubChem CID 174379584) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• PubChem CID: 174379584
• Molecular Formula: C26H39NO3
• Molecular Weight: 413.60 g/mol
• Exact Mass: 413.29
• IUPAC Name: cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one
• SMILES: C1CCCCC1.CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O
• InChI: InChI=1S/C20H27NO3.C6H12/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;1-2-4-6-5-3-1/h8-9,15,22H,6-7,10-11H2,1-5H3;1-6H2
• InChIKey: DADCFSAIBWNQTB-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.60
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The IUPAC name of cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one (CID 174379584) is cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one.

What is the SMILES notation for cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The canonical SMILES for cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is C1CCCCC1.CCON=C(CC)C1=C(O)CC(c2c(C)cc(C)cc2C)CC1=O.

What is the InChIKey of cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

The InChIKey is DADCFSAIBWNQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3.C6H12/c1-6-16(21-24-7-2)20-17(22)10-15(11-18(20)23)19-13(4)8-12(3)9-14(19)5;1-2-4-6-5-3-1/h8-9,15,22H,6-7,10-11H2,1-5H3;1-6H2.

What are the key properties of cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one?

cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one has a molecular weight of 413.60 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexane;2-(N-ethoxy-C-ethylcarbonimidoyl)-3-hydroxy-5-(2,4,6-trimethylphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 174379584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).