[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate

C69H130O6 — CID 165187888

About [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate (PubChem CID 165187888) has the molecular formula C69H130O6 and a molecular weight of 1055.79 g/mol. Its IUPAC name is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165187888
• Molecular Formula: C69H130O6
• Molecular Weight: 1055.79 g/mol
• Exact Mass: 1054.99
• IUPAC Name: [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
• InChI: InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h24,26-27,29,66H,4-23,25,28,30-65H2,1-3H3/b27-24-,29-26-
• InChIKey: BCOLHPLFXVDULR-IKJTUCLRSA-N
• XLogP: 23.00
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.79
LogP ≤ 5	23.00
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)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate?

The IUPAC name of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate (CID 165187888) is [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate is CCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC.

What is the InChIKey of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate?

The InChIKey is BCOLHPLFXVDULR-IKJTUCLRSA-N. The full InChI is InChI=1S/C69H130O6/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-35-36-37-38-40-41-44-47-50-53-56-59-62-68(71)74-65-66(64-73-67(70)61-58-55-52-49-46-43-27-24-21-18-15-12-9-6-3)75-69(72)63-60-57-54-51-48-45-42-39-29-26-23-20-17-14-11-8-5-2/h24,26-27,29,66H,4-23,25,28,30-65H2,1-3H3/b27-24-,29-26-.

What are the key properties of [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate?

[3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate has a molecular weight of 1055.79 g/mol, XLogP of 23.00, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-heptadec-9-enoyl]oxy-2-[(Z)-icos-11-enoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165187888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).