(1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide

C40H66N2O2 — CID 166933259

About (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide

(1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide (PubChem CID 166933259) has the molecular formula C40H66N2O2 and a molecular weight of 606.98 g/mol. Its IUPAC name is (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

• Compound Name: (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide
• PubChem CID: 166933259
• Molecular Formula: C40H66N2O2
• Molecular Weight: 606.98 g/mol
• Exact Mass: 606.51
• IUPAC Name: (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide
• SMILES: C=C(CC/C=C(\C)CCC=C(C)C)CC[C@@H]1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)NCCCN2CCOCC2)C1
• InChI: InChI=1S/C40H66N2O2/c1-32(2)13-8-15-34(5)17-10-18-36(7)21-22-38-29-37(20-11-19-35(6)16-9-14-33(3)4)30-39(31-38)40(43)41-23-12-24-42-25-27-44-28-26-42/h13-14,17,19,29,38-39H,7-12,15-16,18,20-28,30-31H2,1-6H3,(H,41,43)/b34-17+,35-19+/t38-,39+/m1/s1
• InChIKey: PMEJFMNFYPPREA-REJFRESISA-N
• XLogP: 10.06
• TPSA: 41.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 20
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.98
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The IUPAC name of (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide (CID 166933259) is (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide.

What is the SMILES notation for (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The canonical SMILES for (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide is C=C(CC/C=C(\C)CCC=C(C)C)CC[C@@H]1C=C(CC/C=C(\C)CCC=C(C)C)C[C@H](C(=O)NCCCN2CCOCC2)C1.

What is the InChIKey of (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

The InChIKey is PMEJFMNFYPPREA-REJFRESISA-N. The full InChI is InChI=1S/C40H66N2O2/c1-32(2)13-8-15-34(5)17-10-18-36(7)21-22-38-29-37(20-11-19-35(6)16-9-14-33(3)4)30-39(31-38)40(43)41-23-12-24-42-25-27-44-28-26-42/h13-14,17,19,29,38-39H,7-12,15-16,18,20-28,30-31H2,1-6H3,(H,41,43)/b34-17+,35-19+/t38-,39+/m1/s1.

What are the key properties of (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide?

(1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 606.98 g/mol, XLogP of 10.06, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-5-[(6E)-7,11-dimethyl-3-methylidenedodeca-6,10-dienyl]-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-N-(3-morpholin-4-ylpropyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 166933259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).