[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate

C64H117NO4 — CID 88589536

About [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate

[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate (PubChem CID 88589536) has the molecular formula C64H117NO4 and a molecular weight of 964.64 g/mol. Its IUPAC name is [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate.

Molecular Properties

• Compound Name: [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
• PubChem CID: 88589536
• Molecular Formula: C64H117NO4
• Molecular Weight: 964.64 g/mol
• Exact Mass: 963.90
• IUPAC Name: [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\C/C=C\CCCCC)C(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCN(C)C
• InChI: InChI=1S/C64H117NO4/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-62(69-64(66)57-52-53-58-65(4)5)63(68-60-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)61-67-59-54-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,62-63H,6-17,24-26,33-61H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
• InChIKey: ZFVDUKGLRZPUNQ-CWJLHRMTSA-N
• XLogP: 19.86
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.64
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate?

The IUPAC name of [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate (CID 88589536) is [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate.

What is the SMILES notation for [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate?

The canonical SMILES for [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate is CCCCC/C=C\C/C=C\CCCCCCCCOCC(OCCCCCCCC/C=C\C/C=C\CCCCC)C(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCN(C)C.

What is the InChIKey of [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate?

The InChIKey is ZFVDUKGLRZPUNQ-CWJLHRMTSA-N. The full InChI is InChI=1S/C64H117NO4/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-56-62(69-64(66)57-52-53-58-65(4)5)63(68-60-55-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3)61-67-59-54-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2/h18-23,27-32,62-63H,6-17,24-26,33-61H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.

What are the key properties of [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate?

[(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate has a molecular weight of 964.64 g/mol, XLogP of 19.86, 55 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(12Z,15Z)-1,2-bis[(9Z,12Z)-octadeca-9,12-dienoxy]henicosa-12,15-dien-3-yl] 5-(dimethylamino)pentanoate is sourced from PubChem (CID 88589536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).