1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine

C45H83NO — CID 70904795

About 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine

1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine (PubChem CID 70904795) has the molecular formula C45H83NO and a molecular weight of 654.16 g/mol. Its IUPAC name is 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine.

Molecular Properties

• Compound Name: 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
• PubChem CID: 70904795
• Molecular Formula: C45H83NO
• Molecular Weight: 654.16 g/mol
• Exact Mass: 653.65
• IUPAC Name: 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCC(CCN1CCCC1)OCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H83NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-39-45(40-43-46-41-36-37-42-46)47-44-38-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: XBIOVRZGVKTGNF-MAZCIEHSSA-N
• XLogP: 14.65
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 36
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.16
LogP ≤ 5	14.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine?

The IUPAC name of 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine (CID 70904795) is 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine.

What is the SMILES notation for 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine?

The canonical SMILES for 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine is CCCCC/C=C\C/C=C\CCCCCCCCCCC(CCN1CCCC1)OCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine?

The InChIKey is XBIOVRZGVKTGNF-MAZCIEHSSA-N. The full InChI is InChI=1S/C45H83NO/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-39-45(40-43-46-41-36-37-42-46)47-44-38-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,45H,3-10,15-16,21-44H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine?

1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine has a molecular weight of 654.16 g/mol, XLogP of 14.65, 36 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(14Z,17Z)-3-[(9Z,12Z)-octadeca-9,12-dienoxy]tricosa-14,17-dienyl]pyrrolidine is sourced from PubChem (CID 70904795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).