[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate

C71H130O6 — CID 165310051

About [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate (PubChem CID 165310051) has the molecular formula C71H130O6 and a molecular weight of 1079.81 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate
• PubChem CID: 165310051
• Molecular Formula: C71H130O6
• Molecular Weight: 1079.81 g/mol
• Exact Mass: 1078.99
• IUPAC Name: [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-31-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-27,29,39,42,68H,4-16,18-19,21-23,25,28,30-38,40-41,43-67H2,1-3H3/b20-17-,27-24-,29-26-,42-39-
• InChIKey: VNEYZIQPNUMJJP-ZEKMLHBLSA-N
• XLogP: 23.33
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 63
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1079.81
LogP ≤ 5	23.33
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-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate (CID 165310051) is [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate?

The InChIKey is VNEYZIQPNUMJJP-ZEKMLHBLSA-N. The full InChI is InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-40-41-43-46-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-47-44-42-39-31-29-26-23-20-17-14-11-8-5-2/h17,20,24,26-27,29,39,42,68H,4-16,18-19,21-23,25,28,30-38,40-41,43-67H2,1-3H3/b20-17-,27-24-,29-26-,42-39-.

What are the key properties of [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate?

[2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate has a molecular weight of 1079.81 g/mol, XLogP of 23.33, 63 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-docosa-10,13,16-trienoyl]oxy-3-[(Z)-heptadec-9-enoyl]oxypropyl] nonacosanoate is sourced from PubChem (CID 165310051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).