3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine

C40H70N2O2 — CID 143492831

About 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine

3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine (PubChem CID 143492831) has the molecular formula C40H70N2O2 and a molecular weight of 611.01 g/mol. Its IUPAC name is 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine.

Molecular Properties

• Compound Name: 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine
• PubChem CID: 143492831
• Molecular Formula: C40H70N2O2
• Molecular Weight: 611.01 g/mol
• Exact Mass: 610.54
• IUPAC Name: 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine
• SMILES: C=CC(CCCC)(Cc1cc(C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)NC(C)(C)C1.COC1CC(C)(C)NC(C)(C)C1
• InChI: InChI=1S/C30H49NO.C10H21NO/c1-11-13-14-30(12-2,21-23-15-22(3)16-25(17-23)27(4,5)6)26(32)18-24-19-28(7,8)31-29(9,10)20-24;1-9(2)6-8(12-5)7-10(3,4)11-9/h12,15-17,24,31H,2,11,13-14,18-21H2,1,3-10H3;8,11H,6-7H2,1-5H3
• InChIKey: MIWAXIRMYVJBDF-UHFFFAOYSA-N
• XLogP: 9.66
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.01
LogP ≤ 5	9.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine?

The IUPAC name of 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine (CID 143492831) is 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine.

What is the SMILES notation for 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine?

The canonical SMILES for 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine is C=CC(CCCC)(Cc1cc(C)cc(C(C)(C)C)c1)C(=O)CC1CC(C)(C)NC(C)(C)C1.COC1CC(C)(C)NC(C)(C)C1.

What is the InChIKey of 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine?

The InChIKey is MIWAXIRMYVJBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49NO.C10H21NO/c1-11-13-14-30(12-2,21-23-15-22(3)16-25(17-23)27(4,5)6)26(32)18-24-19-28(7,8)31-29(9,10)20-24;1-9(2)6-8(12-5)7-10(3,4)11-9/h12,15-17,24,31H,2,11,13-14,18-21H2,1,3-10H3;8,11H,6-7H2,1-5H3.

What are the key properties of 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine?

3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine has a molecular weight of 611.01 g/mol, XLogP of 9.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-tert-butyl-5-methylphenyl)methyl]-3-ethenyl-1-(2,2,6,6-tetramethylpiperidin-4-yl)heptan-2-one;4-methoxy-2,2,6,6-tetramethylpiperidine is sourced from PubChem (CID 143492831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).