2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate

C71H130O6 — CID 165223820

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

2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate (PubChem CID 165223820) has the molecular formula C71H130O6 and a molecular weight of 1079.81 g/mol. Its IUPAC name is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate.

Molecular Properties

• Compound Name: 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate
• PubChem CID: 165223820
• Molecular Formula: C71H130O6
• Molecular Weight: 1079.81 g/mol
• Exact Mass: 1078.99
• IUPAC Name: 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-43-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,42-43,68H,4-16,19,22-25,28-41,44-67H2,1-3H3/b20-17-,21-18-,42-26-,43-27-
• InChIKey: HPSQLUTWVOQNIT-GAGHSNMHSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.81
LogP ≤ 5	23.33
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)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate?

The IUPAC name of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate (CID 165223820) is 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate.

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

The canonical SMILES for 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of 2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate?

The InChIKey is HPSQLUTWVOQNIT-GAGHSNMHSA-N. The full InChI is InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-70(73)76-67-68(77-71(74)65-62-59-56-53-50-47-43-27-24-21-18-15-12-9-6-3)66-75-69(72)63-60-57-54-51-48-45-42-26-23-20-17-14-11-8-5-2/h17-18,20-21,26-27,42-43,68H,4-16,19,22-25,28-41,44-67H2,1-3H3/b20-17-,21-18-,42-26-,43-27-.

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

2,3-bis[[(9Z,12Z)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate has a molecular weight of 1079.81 g/mol, XLogP of 23.33, 63 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)-octadeca-9,12-dienoyl]oxy]propyl dotriacontanoate is sourced from PubChem (CID 165223820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).