[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate

C44H80N2O3 — CID 139565762

About [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate

[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate (PubChem CID 139565762) has the molecular formula C44H80N2O3 and a molecular weight of 685.13 g/mol. Its IUPAC name is [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate.

Molecular Properties

• Compound Name: [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
• PubChem CID: 139565762
• Molecular Formula: C44H80N2O3
• Molecular Weight: 685.13 g/mol
• Exact Mass: 684.62
• IUPAC Name: [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCOC(=O)CCCCN
• InChI: InChI=1S/C44H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-46(43(47)38-42-49-44(48)37-33-34-39-45)41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-42,45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-
• InChIKey: BUBBRMRIZLACKS-MAZCIEHSSA-N
• XLogP: 12.50
• TPSA: 72.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 37
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.13
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	1
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-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate?

The IUPAC name of [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate (CID 139565762) is [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate.

What is the SMILES notation for [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate?

The canonical SMILES for [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate is CCCCC/C=C\C/C=C\CCCCCCCCN(CCCCCCCC/C=C\C/C=C\CCCCC)C(=O)CCOC(=O)CCCCN.

What is the InChIKey of [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate?

The InChIKey is BUBBRMRIZLACKS-MAZCIEHSSA-N. The full InChI is InChI=1S/C44H80N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35-40-46(43(47)38-42-49-44(48)37-33-34-39-45)41-36-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20H,3-10,15-16,21-42,45H2,1-2H3/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate?

[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate has a molecular weight of 685.13 g/mol, XLogP of 12.50, 37 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate is sourced from PubChem (CID 139565762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).