[2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

C70H128O6 — CID 165182105

About [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate

[2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (PubChem CID 165182105) has the molecular formula C70H128O6 and a molecular weight of 1065.79 g/mol. Its IUPAC name is [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

Molecular Properties

• Compound Name: [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• PubChem CID: 165182105
• Molecular Formula: C70H128O6
• Molecular Weight: 1065.79 g/mol
• Exact Mass: 1064.97
• IUPAC Name: [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C70H128O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h22,25-26,28-29,31-32,43,67H,4-21,23-24,27,30,33-42,44-66H2,1-3H3/b25-22-,29-28-,32-31-,43-26-
• InChIKey: AFQLJTUXYRLZRE-DGJJMSRRSA-N
• XLogP: 22.94
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 62
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.79
LogP ≤ 5	22.94
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 [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The IUPAC name of [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate (CID 165182105) is [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate.

What is the SMILES notation for [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The canonical SMILES for [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

The InChIKey is AFQLJTUXYRLZRE-DGJJMSRRSA-N. The full InChI is InChI=1S/C70H128O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-26-23-20-17-14-11-8-5-2/h22,25-26,28-29,31-32,43,67H,4-21,23-24,27,30,33-42,44-66H2,1-3H3/b25-22-,29-28-,32-31-,43-26-.

What are the key properties of [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate?

[2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate has a molecular weight of 1065.79 g/mol, XLogP of 22.94, 62 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-octadec-9-enoyl]oxy-3-pentadecanoyloxypropyl] (20Z,23Z,26Z)-tetratriaconta-20,23,26-trienoate is sourced from PubChem (CID 165182105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).