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

C66H120O6 — CID 165281430

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

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate (PubChem CID 165281430) has the molecular formula C66H120O6 and a molecular weight of 1009.68 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate
• PubChem CID: 165281430
• Molecular Formula: C66H120O6
• Molecular Weight: 1009.68 g/mol
• Exact Mass: 1008.91
• IUPAC Name: 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC
• InChI: InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-41-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-23-20-17-14-11-8-5-2/h11-12,14-15,20-21,23-24,63H,4-10,13,16-19,22,25-62H2,1-3H3/b14-11-,15-12-,23-20-,24-21-
• InChIKey: QKNYXAMFMAOHDC-JGSXEXRBSA-N
• XLogP: 21.38
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 58
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.68
LogP ≤ 5	21.38
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 hentriacontanoate?

The IUPAC name of 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate (CID 165281430) is 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate.

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

The canonical SMILES for 2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)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 hentriacontanoate?

The InChIKey is QKNYXAMFMAOHDC-JGSXEXRBSA-N. The full InChI is InChI=1S/C66H120O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-42-44-47-50-53-56-59-65(68)71-62-63(72-66(69)60-57-54-51-48-45-41-24-21-18-15-12-9-6-3)61-70-64(67)58-55-52-49-46-43-40-23-20-17-14-11-8-5-2/h11-12,14-15,20-21,23-24,63H,4-10,13,16-19,22,25-62H2,1-3H3/b14-11-,15-12-,23-20-,24-21-.

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

2,3-bis[[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy]propyl hentriacontanoate has a molecular weight of 1009.68 g/mol, XLogP of 21.38, 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 hentriacontanoate is sourced from PubChem (CID 165281430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).