[(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate

C43H77NO2 — CID 88939930

About [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate

[(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate (PubChem CID 88939930) has the molecular formula C43H77NO2 and a molecular weight of 640.09 g/mol. Its IUPAC name is [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate.

Molecular Properties

• Compound Name: [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate
• PubChem CID: 88939930
• Molecular Formula: C43H77NO2
• Molecular Weight: 640.09 g/mol
• Exact Mass: 639.60
• IUPAC Name: [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCN(C)C
• InChI: InChI=1S/C43H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-46-43(45)39-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,42H,5-6,8,10-12,17-18,23-41H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-
• InChIKey: SRKIPMAJFQTOIK-PLCAWLAJSA-N
• XLogP: 13.28
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.09
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate?

The IUPAC name of [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate (CID 88939930) is [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate.

What is the SMILES notation for [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate?

The canonical SMILES for [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCN(C)C.

What is the InChIKey of [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate?

The InChIKey is SRKIPMAJFQTOIK-PLCAWLAJSA-N. The full InChI is InChI=1S/C43H77NO2/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(41-46-43(45)39-40-44(3)4)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h7,9,13-16,19-22,42H,5-6,8,10-12,17-18,23-41H2,1-4H3/b9-7-,15-13-,16-14-,21-19-,22-20-.

What are the key properties of [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate?

[(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate has a molecular weight of 640.09 g/mol, XLogP of 13.28, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(11Z,14Z,17Z)-2-[(9Z,12Z)-octadeca-9,12-dienyl]icosa-11,14,17-trienyl] 3-(dimethylamino)propanoate is sourced from PubChem (CID 88939930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).