[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate

C46H85NO3 — CID 142497088

About [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate (PubChem CID 142497088) has the molecular formula C46H85NO3 and a molecular weight of 700.19 g/mol. Its IUPAC name is [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
• PubChem CID: 142497088
• Molecular Formula: C46H85NO3
• Molecular Weight: 700.19 g/mol
• Exact Mass: 699.65
• IUPAC Name: [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CCN(C)C
• InChI: InChI=1S/C46H85NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-46(49,42-37-38-44-50-45(48)39-43-47(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,49H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-
• InChIKey: IGVUKHJIQOOWAW-KWXKLSQISA-N
• XLogP: 13.79
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 38
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.19
LogP ≤ 5	13.79
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 [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate?

The IUPAC name of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate (CID 142497088) is [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate?

The canonical SMILES for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(O)(CCCCCCCC/C=C\C/C=C\CCCCC)CCCCOC(=O)CCN(C)C.

What is the InChIKey of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate?

The InChIKey is IGVUKHJIQOOWAW-KWXKLSQISA-N. The full InChI is InChI=1S/C46H85NO3/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40-46(49,42-37-38-44-50-45(48)39-43-47(3)4)41-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,49H,5-12,17-18,23-44H2,1-4H3/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate?

[(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate has a molecular weight of 700.19 g/mol, XLogP of 13.79, 38 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(14Z,17Z)-5-hydroxy-5-[(9Z,12Z)-octadeca-9,12-dienyl]tricosa-14,17-dienyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 142497088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).