[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

C75H136O6 — CID 165254109

About [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (PubChem CID 165254109) has the molecular formula C75H136O6 and a molecular weight of 1133.91 g/mol. Its IUPAC name is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

Molecular Properties

• Compound Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• PubChem CID: 165254109
• Molecular Formula: C75H136O6
• Molecular Weight: 1133.91 g/mol
• Exact Mass: 1133.03
• IUPAC Name: [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-31-29-26-23-20-17-14-11-8-5-2/h18,21-22,25-27,29-30,32,46,72H,4-17,19-20,23-24,28,31,33-45,47-71H2,1-3H3/b21-18-,25-22-,29-26-,32-30-,46-27-
• InChIKey: MFWDVWKDFBYLPM-ZLMIDLKKSA-N
• XLogP: 24.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.91
LogP ≤ 5	24.67
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)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The IUPAC name of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate (CID 165254109) is [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate.

What is the SMILES notation for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The canonical SMILES for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

The InChIKey is MFWDVWKDFBYLPM-ZLMIDLKKSA-N. The full InChI is InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-41-43-44-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-45-42-31-29-26-23-20-17-14-11-8-5-2/h18,21-22,25-27,29-30,32,46,72H,4-17,19-20,23-24,28,31,33-45,47-71H2,1-3H3/b21-18-,25-22-,29-26-,32-30-,46-27-.

What are the key properties of [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate?

[2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate has a molecular weight of 1133.91 g/mol, XLogP of 24.67, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-docos-13-enoyl]oxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (21Z,24Z)-dotriaconta-21,24-dienoate is sourced from PubChem (CID 165254109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).