2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine

C44H81NO2 — CID 58069577

About 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine

2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine (PubChem CID 58069577) has the molecular formula C44H81NO2 and a molecular weight of 656.14 g/mol. Its IUPAC name is 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine
• PubChem CID: 58069577
• Molecular Formula: C44H81NO2
• Molecular Weight: 656.14 g/mol
• Exact Mass: 655.63
• IUPAC Name: 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCOC1(OCCCCCCC/C=C\C/C=C\CCCCC)CCC(CCN(C)C)CC1
• InChI: InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-46-44(38-35-43(36-39-44)37-40-45(3)4)47-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: ZYGRVJWIYXQWLR-KWXKLSQISA-N
• XLogP: 13.70
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.14
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine?

The IUPAC name of 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine (CID 58069577) is 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine?

The canonical SMILES for 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCOC1(OCCCCCCC/C=C\C/C=C\CCCCC)CCC(CCN(C)C)CC1.

What is the InChIKey of 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine?

The InChIKey is ZYGRVJWIYXQWLR-KWXKLSQISA-N. The full InChI is InChI=1S/C44H81NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-46-44(38-35-43(36-39-44)37-40-45(3)4)47-42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine?

2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine has a molecular weight of 656.14 g/mol, XLogP of 13.70, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,4-bis[(8Z,11Z)-heptadeca-8,11-dienoxy]cyclohexyl]-N,N-dimethylethanamine is sourced from PubChem (CID 58069577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).