2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

C60H105NO6 — CID 14390041

About 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate

2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 14390041) has the molecular formula C60H105NO6 and a molecular weight of 936.50 g/mol. Its IUPAC name is 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 14390041
• Molecular Formula: C60H105NO6
• Molecular Weight: 936.50 g/mol
• Exact Mass: 935.79
• IUPAC Name: 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C60H105NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-
• InChIKey: PQRSMEVBHRDMQM-BBWANDEASA-N
• XLogP: 17.36
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 51
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.50
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 14390041) is 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CCOC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is PQRSMEVBHRDMQM-BBWANDEASA-N. The full InChI is InChI=1S/C60H105NO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-58(62)65-55-52-61(53-56-66-59(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)54-57-67-60(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h16-21,25-30H,4-15,22-24,31-57H2,1-3H3/b19-16-,20-17-,21-18-,28-25-,29-26-,30-27-.

What are the key properties of 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate?

2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 936.50 g/mol, XLogP of 17.36, 51 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 14390041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).