[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C63H110O6 — CID 165310058

About [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165310058) has the molecular formula C63H110O6 and a molecular weight of 963.57 g/mol. Its IUPAC name is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165310058
• Molecular Formula: C63H110O6
• Molecular Weight: 963.57 g/mol
• Exact Mass: 962.83
• IUPAC Name: [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h12,15,17,20-22,24-26,28-29,35,60H,4-11,13-14,16,18-19,23,27,30-34,36-59H2,1-3H3/b15-12-,20-17-,24-21-,25-22-,29-28-,35-26-
• InChIKey: VNFMGLBSRHOTSW-MLEUEKFVSA-N
• XLogP: 19.77
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 53
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.57
LogP ≤ 5	19.77
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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165310058) is [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is VNFMGLBSRHOTSW-MLEUEKFVSA-N. The full InChI is InChI=1S/C63H110O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-36-38-41-44-47-50-53-56-62(65)68-59-60(58-67-61(64)55-52-49-46-43-40-37-24-21-18-15-12-9-6-3)69-63(66)57-54-51-48-45-42-39-35-26-23-20-17-14-11-8-5-2/h12,15,17,20-22,24-26,28-29,35,60H,4-11,13-14,16,18-19,23,27,30-34,36-59H2,1-3H3/b15-12-,20-17-,24-21-,25-22-,29-28-,35-26-.

What are the key properties of [3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 963.57 g/mol, XLogP of 19.77, 53 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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165310058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).