[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate

C45H81NO4 — CID 147729582

About [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate (PubChem CID 147729582) has the molecular formula C45H81NO4 and a molecular weight of 700.15 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate.

Molecular Properties

• Compound Name: [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
• PubChem CID: 147729582
• Molecular Formula: C45H81NO4
• Molecular Weight: 700.15 g/mol
• Exact Mass: 699.62
• IUPAC Name: [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCCCCCCO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C45H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-50-45(49)43(39-35-31-30-33-37-41-47)46-44(48)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,47H,3-10,15-16,21-42H2,1-2H3,(H,46,48)/b13-11-,14-12-,19-17-,20-18-
• InChIKey: GYDRBICNGLCRJR-MAZCIEHSSA-N
• XLogP: 12.97
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.15
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	2
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 [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate?

The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate (CID 147729582) is [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate.

What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate?

The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)C(CCCCCCCO)NC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate?

The InChIKey is GYDRBICNGLCRJR-MAZCIEHSSA-N. The full InChI is InChI=1S/C45H81NO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34-38-42-50-45(49)43(39-35-31-30-33-37-41-47)46-44(48)40-36-32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,43,47H,3-10,15-16,21-42H2,1-2H3,(H,46,48)/b13-11-,14-12-,19-17-,20-18-.

What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate?

[(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate has a molecular weight of 700.15 g/mol, XLogP of 12.97, 38 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(9Z,12Z)-octadeca-9,12-dienyl] 9-hydroxy-2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]nonanoate is sourced from PubChem (CID 147729582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).