4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine

C48H87NO2 — CID 58069861

About 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine

4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine (PubChem CID 58069861) has the molecular formula C48H87NO2 and a molecular weight of 710.23 g/mol. Its IUPAC name is 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine.

Molecular Properties

• Compound Name: 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
• PubChem CID: 58069861
• Molecular Formula: C48H87NO2
• Molecular Weight: 710.23 g/mol
• Exact Mass: 709.67
• IUPAC Name: 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCC(N(C)C)CC2)O1
• InChI: InChI=1S/C48H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45-47H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: OFHIYBAKBCHXPJ-KWXKLSQISA-N
• XLogP: 15.02
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.23
LogP ≤ 5	15.02
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?

The IUPAC name of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine (CID 58069861) is 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine.

What is the SMILES notation for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?

The canonical SMILES for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCC(N(C)C)CC2)O1.

What is the InChIKey of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?

The InChIKey is OFHIYBAKBCHXPJ-KWXKLSQISA-N. The full InChI is InChI=1S/C48H87NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-48(50-44-47(51-48)43-45-37-39-46(40-38-45)49(3)4)42-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,45-47H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine?

4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine has a molecular weight of 710.23 g/mol, XLogP of 15.02, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclohexan-1-amine is sourced from PubChem (CID 58069861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).