[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

C68H124O6 — CID 165187256

About [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (PubChem CID 165187256) has the molecular formula C68H124O6 and a molecular weight of 1037.73 g/mol. Its IUPAC name is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• PubChem CID: 165187256
• Molecular Formula: C68H124O6
• Molecular Weight: 1037.73 g/mol
• Exact Mass: 1036.94
• IUPAC Name: [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC
• InChI: InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-43-23-20-17-14-11-8-5-2/h11,14,20,22-23,25,27-28,65H,4-10,12-13,15-19,21,24,26,29-64H2,1-3H3/b14-11-,23-20-,25-22-,28-27-
• InChIKey: BAFASABYNUBWMB-OKXWRYKRSA-N
• XLogP: 22.16
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 60
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.73
LogP ≤ 5	22.16
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-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The IUPAC name of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate (CID 165187256) is [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate.

What is the SMILES notation for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The canonical SMILES for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC.

What is the InChIKey of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

The InChIKey is BAFASABYNUBWMB-OKXWRYKRSA-N. The full InChI is InChI=1S/C68H124O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-49-52-55-58-61-67(70)73-64-65(63-72-66(69)60-57-54-51-48-45-24-21-18-15-12-9-6-3)74-68(71)62-59-56-53-50-47-43-23-20-17-14-11-8-5-2/h11,14,20,22-23,25,27-28,65H,4-10,12-13,15-19,21,24,26,29-64H2,1-3H3/b14-11-,23-20-,25-22-,28-27-.

What are the key properties of [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate?

[2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate has a molecular weight of 1037.73 g/mol, XLogP of 22.16, 60 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-3-pentadecanoyloxypropyl] (23Z,26Z)-tetratriaconta-23,26-dienoate is sourced from PubChem (CID 165187256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).