[2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate

C71H130O6 — CID 165335052

About [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate

[2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate (PubChem CID 165335052) has the molecular formula C71H130O6 and a molecular weight of 1079.81 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate
• PubChem CID: 165335052
• Molecular Formula: C71H130O6
• Molecular Weight: 1079.81 g/mol
• Exact Mass: 1078.99
• IUPAC Name: [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h9,12,18,21,45,48,54,57,68H,4-8,10-11,13-17,19-20,22-44,46-47,49-53,55-56,58-67H2,1-3H3/b12-9-,21-18-,48-45-,57-54-
• InChIKey: ZJBZPOVPBJHQKC-XFWIJIRUSA-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-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate (CID 165335052) is [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

The InChIKey is ZJBZPOVPBJHQKC-XFWIJIRUSA-N. The full InChI is InChI=1S/C71H130O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-70(73)76-67-68(66-75-69(72)63-60-57-54-51-48-45-24-21-18-15-12-9-6-3)77-71(74)65-62-59-56-53-50-46-26-23-20-17-14-11-8-5-2/h9,12,18,21,45,48,54,57,68H,4-8,10-11,13-17,19-20,22-44,46-47,49-53,55-56,58-67H2,1-3H3/b12-9-,21-18-,48-45-,57-54-.

What are the key properties of [2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate?

[2-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate 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-heptadecanoyloxy-3-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] pentatriacontanoate is sourced from PubChem (CID 165335052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).