[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate

C70H130O6 — CID 165331907

About [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate (PubChem CID 165331907) has the molecular formula C70H130O6 and a molecular weight of 1067.80 g/mol. Its IUPAC name is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate
• PubChem CID: 165331907
• Molecular Formula: C70H130O6
• Molecular Weight: 1067.80 g/mol
• Exact Mass: 1066.99
• IUPAC Name: [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate
• SMILES: CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC
• InChI: InChI=1S/C70H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,28,30,67H,4-11,13-14,16-20,22-23,25-27,29,31-66H2,1-3H3/b15-12-,24-21-,30-28-
• InChIKey: YWOVGPOSWHGYFK-ZCLSPLKOSA-N
• XLogP: 23.17
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.80
LogP ≤ 5	23.17
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-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The IUPAC name of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate (CID 165331907) is [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate.

What is the SMILES notation for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The canonical SMILES for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate is CCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCCC.

What is the InChIKey of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

The InChIKey is YWOVGPOSWHGYFK-ZCLSPLKOSA-N. The full InChI is InChI=1S/C70H130O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-41-42-45-48-51-54-57-60-63-69(72)75-66-67(65-74-68(71)62-59-56-53-50-47-44-24-21-18-15-12-9-6-3)76-70(73)64-61-58-55-52-49-46-43-40-30-28-26-23-20-17-14-11-8-5-2/h12,15,21,24,28,30,67H,4-11,13-14,16-20,22-23,25-27,29,31-66H2,1-3H3/b15-12-,24-21-,30-28-.

What are the key properties of [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate?

[2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate has a molecular weight of 1067.80 g/mol, XLogP of 23.17, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-henicos-11-enoyl]oxy-3-[(9Z,12Z)-hexadeca-9,12-dienoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165331907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).