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

C47H85NO2 — CID 130236031

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

2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine (PubChem CID 130236031) has the molecular formula C47H85NO2 and a molecular weight of 696.20 g/mol. Its IUPAC name is 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine.

Molecular Properties

• Compound Name: 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine
• PubChem CID: 130236031
• Molecular Formula: C47H85NO2
• Molecular Weight: 696.20 g/mol
• Exact Mass: 695.66
• IUPAC Name: 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCCC2N(C)C)O1
• InChI: InChI=1S/C47H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-47(49-43-45(50-47)42-44-38-37-39-46(44)48(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-46H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: CYIFLURUBJXITO-KWXKLSQISA-N
• XLogP: 14.63
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.20
LogP ≤ 5	14.63
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 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine?

The IUPAC name of 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine (CID 130236031) is 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine.

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

The canonical SMILES for 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine is CCCCC/C=C\C/C=C\CCCCCCCCC1(CCCCCCCC/C=C\C/C=C\CCCCC)OCC(CC2CCCC2N(C)C)O1.

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

The InChIKey is CYIFLURUBJXITO-KWXKLSQISA-N. The full InChI is InChI=1S/C47H85NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-47(49-43-45(50-47)42-44-38-37-39-46(44)48(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,44-46H,5-12,17-18,23-43H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

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

2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine has a molecular weight of 696.20 g/mol, XLogP of 14.63, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-bis[(9Z,12Z)-octadeca-9,12-dienyl]-1,3-dioxolan-4-yl]methyl]-N,N-dimethylcyclopentan-1-amine is sourced from PubChem (CID 130236031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).