methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

C21H27NO4 — CID 135459022

About methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate

methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (PubChem CID 135459022) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• PubChem CID: 135459022
• Molecular Formula: C21H27NO4
• Molecular Weight: 357.45 g/mol
• Exact Mass: 357.19
• IUPAC Name: methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate
• SMILES: CC/C(=N\CCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O
• InChI: InChI=1S/C21H27NO4/c1-5-15(22-12-11-14-9-7-6-8-10-14)17-16(23)13-21(2,3)18(19(17)24)20(25)26-4/h6-10,18,24H,5,11-13H2,1-4H3/b22-15+
• InChIKey: KOADENJBBTZPTA-PXLXIMEGSA-N
• XLogP: 3.68
• TPSA: 75.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.45
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?

The IUPAC name of methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate (CID 135459022) is methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate.

What is the SMILES notation for methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?

The canonical SMILES for methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is CC/C(=N\CCc1ccccc1)C1=C(O)C(C(=O)OC)C(C)(C)CC1=O.

What is the InChIKey of methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?

The InChIKey is KOADENJBBTZPTA-PXLXIMEGSA-N. The full InChI is InChI=1S/C21H27NO4/c1-5-15(22-12-11-14-9-7-6-8-10-14)17-16(23)13-21(2,3)18(19(17)24)20(25)26-4/h6-10,18,24H,5,11-13H2,1-4H3/b22-15+.

What are the key properties of methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate?

methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[C-ethyl-N-(2-phenylethyl)carbonimidoyl]-2-hydroxy-6,6-dimethyl-4-oxocyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 135459022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).