[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

C64H116O6 — CID 165182470

About [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (PubChem CID 165182470) has the molecular formula C64H116O6 and a molecular weight of 981.63 g/mol. Its IUPAC name is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

Molecular Properties

• Compound Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• PubChem CID: 165182470
• Molecular Formula: C64H116O6
• Molecular Weight: 981.63 g/mol
• Exact Mass: 980.88
• IUPAC Name: [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-28-26-23-20-17-14-11-8-5-2/h21-22,24-25,28-30,36,61H,4-20,23,26-27,31-35,37-60H2,1-3H3/b24-21-,25-22-,30-29-,36-28-
• InChIKey: AHBGAOKHXXJKAR-STKGVENVSA-N
• XLogP: 20.60
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 56
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.63
LogP ≤ 5	20.60
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-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The IUPAC name of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate (CID 165182470) is [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate.

What is the SMILES notation for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The canonical SMILES for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is CCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

The InChIKey is AHBGAOKHXXJKAR-STKGVENVSA-N. The full InChI is InChI=1S/C64H116O6/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-37-39-42-45-48-51-54-57-63(66)69-60-61(59-68-62(65)56-53-50-47-44-41-38-24-21-18-15-12-9-6-3)70-64(67)58-55-52-49-46-43-40-36-28-26-23-20-17-14-11-8-5-2/h21-22,24-25,28-30,36,61H,4-20,23,26-27,31-35,37-60H2,1-3H3/b24-21-,25-22-,30-29-,36-28-.

What are the key properties of [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate?

[3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate has a molecular weight of 981.63 g/mol, XLogP of 20.60, 56 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-hexadec-9-enoyl]oxy-2-[(Z)-nonadec-9-enoyl]oxypropyl] (15Z,18Z)-hexacosa-15,18-dienoate is sourced from PubChem (CID 165182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).