[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate

C70H126O6 — CID 165205539

About [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate (PubChem CID 165205539) has the molecular formula C70H126O6 and a molecular weight of 1063.77 g/mol. Its IUPAC name is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate.

Molecular Properties

• Compound Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate
• PubChem CID: 165205539
• Molecular Formula: C70H126O6
• Molecular Weight: 1063.77 g/mol
• Exact Mass: 1062.96
• IUPAC Name: [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28,44,47,67H,4-8,10-11,13-16,19,22-25,27,29-43,45-46,48-66H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,47-44-
• InChIKey: DUUFOQZDPWBCRS-UUOJTEAHSA-N
• XLogP: 22.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.77
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate?

The IUPAC name of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate (CID 165205539) is [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate.

What is the SMILES notation for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate?

The canonical SMILES for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate is CC/C=C\C/C=C\C/C=C\CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate?

The InChIKey is DUUFOQZDPWBCRS-UUOJTEAHSA-N. The full InChI is InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h9,12,17-18,20-21,26,28,44,47,67H,4-8,10-11,13-16,19,22-25,27,29-43,45-46,48-66H2,1-3H3/b12-9-,20-17-,21-18-,28-26-,47-44-.

What are the key properties of [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate?

[3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate has a molecular weight of 1063.77 g/mol, XLogP of 22.72, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-2-[(11Z,14Z)-icosa-11,14-dienoyl]oxypropyl] hentriacontanoate is sourced from PubChem (CID 165205539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).