[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate

C75H138O6 — CID 165238730

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate (PubChem CID 165238730) has the molecular formula C75H138O6 and a molecular weight of 1135.92 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
• PubChem CID: 165238730
• Molecular Formula: C75H138O6
• Molecular Weight: 1135.92 g/mol
• Exact Mass: 1135.05
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-29,72H,4-11,13-14,16-20,23,26-27,30-71H2,1-3H3/b15-12-,24-21-,25-22-,29-28-
• InChIKey: JWRAUGHAQARARB-MZMYLDAGSA-N
• XLogP: 24.89
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 67
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.92
LogP ≤ 5	24.89
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 [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate (CID 165238730) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

The InChIKey is JWRAUGHAQARARB-MZMYLDAGSA-N. The full InChI is InChI=1S/C75H138O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h12,15,21-22,24-25,28-29,72H,4-11,13-14,16-20,23,26-27,30-71H2,1-3H3/b15-12-,24-21-,25-22-,29-28-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate has a molecular weight of 1135.92 g/mol, XLogP of 24.89, 67 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-octadecanoyloxypropyl] (27Z,30Z)-octatriaconta-27,30-dienoate is sourced from PubChem (CID 165238730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).