2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate

C67H120O6 — CID 165239678

About 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate (PubChem CID 165239678) has the molecular formula C67H120O6 and a molecular weight of 1021.69 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate
• PubChem CID: 165239678
• Molecular Formula: C67H120O6
• Molecular Weight: 1021.69 g/mol
• Exact Mass: 1020.91
• IUPAC Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h11-12,14-15,20-21,23-24,27-28,64H,4-10,13,16-19,22,25-26,29-63H2,1-3H3/b14-11-,15-12-,23-20-,24-21-,28-27-
• InChIKey: KALZRSIYPWUJKC-QYTKSGCASA-N
• XLogP: 21.55
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1021.69
LogP ≤ 5	21.55
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 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate?

The IUPAC name of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate (CID 165239678) is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate.

What is the SMILES notation for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate?

The canonical SMILES for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC/C=C\CCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC.

What is the InChIKey of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate?

The InChIKey is KALZRSIYPWUJKC-QYTKSGCASA-N. The full InChI is InChI=1S/C67H120O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-43-45-48-51-54-57-60-66(69)72-63-64(73-67(70)61-58-55-52-49-46-42-24-21-18-15-12-9-6-3)62-71-65(68)59-56-53-50-47-44-41-23-20-17-14-11-8-5-2/h11-12,14-15,20-21,23-24,27-28,64H,4-10,13,16-19,22,25-26,29-63H2,1-3H3/b14-11-,15-12-,23-20-,24-21-,28-27-.

What are the key properties of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate?

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate has a molecular weight of 1021.69 g/mol, XLogP of 21.55, 58 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl (Z)-dotriacont-21-enoate is sourced from PubChem (CID 165239678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).