3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide

C45H82N2O3 — CID 86682230

About 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide

3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide (PubChem CID 86682230) has the molecular formula C45H82N2O3 and a molecular weight of 699.16 g/mol. Its IUPAC name is 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
• PubChem CID: 86682230
• Molecular Formula: C45H82N2O3
• Molecular Weight: 699.16 g/mol
• Exact Mass: 698.63
• IUPAC Name: 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CCC(=O)N(C)C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-49-43-41-47(38-37-45(48)46(3)4)42-44(43)50-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t43-,44-/m1/s1
• InChIKey: CPRXOCYNHXDWKI-QGFSRGMHSA-N
• XLogP: 12.18
• TPSA: 42.01 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 35
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.16
LogP ≤ 5	12.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide?

The IUPAC name of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide (CID 86682230) is 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide.

What is the SMILES notation for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide?

The canonical SMILES for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide is CCCCC/C=C\C/C=C\CCCCCCCCO[C@@H]1CN(CCC(=O)N(C)C)C[C@H]1OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide?

The InChIKey is CPRXOCYNHXDWKI-QGFSRGMHSA-N. The full InChI is InChI=1S/C45H82N2O3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-39-49-43-41-47(38-37-45(48)46(3)4)42-44(43)50-40-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,43-44H,5-12,17-18,23-42H2,1-4H3/b15-13-,16-14-,21-19-,22-20-/t43-,44-/m1/s1.

What are the key properties of 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide?

3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide has a molecular weight of 699.16 g/mol, XLogP of 12.18, 35 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4R)-3,4-bis[(9Z,12Z)-octadeca-9,12-dienoxy]pyrrolidin-1-yl]-N,N-dimethylpropanamide is sourced from PubChem (CID 86682230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).