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

C65H118O6 — CID 165257997

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

[3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate (PubChem CID 165257997) has the molecular formula C65H118O6 and a molecular weight of 995.65 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate
• PubChem CID: 165257997
• Molecular Formula: C65H118O6
• Molecular Weight: 995.65 g/mol
• Exact Mass: 994.89
• IUPAC Name: [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-40-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2/h9,12,18,21,40,44,50,53,62H,4-8,10-11,13-17,19-20,22-39,41-43,45-49,51-52,54-61H2,1-3H3/b12-9-,21-18-,44-40-,53-50-
• InChIKey: MVNZYGUZVTWZTE-AVRIGORVSA-N
• XLogP: 20.99
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 57
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	995.65
LogP ≤ 5	20.99
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-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate (CID 165257997) is [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate.

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

The canonical SMILES for [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is MVNZYGUZVTWZTE-AVRIGORVSA-N. The full InChI is InChI=1S/C65H118O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-38-41-43-46-49-52-55-58-64(67)70-61-62(71-65(68)59-56-53-50-47-44-40-24-21-18-15-12-9-6-3)60-69-63(66)57-54-51-48-45-42-39-23-20-17-14-11-8-5-2/h9,12,18,21,40,44,50,53,62H,4-8,10-11,13-17,19-20,22-39,41-43,45-49,51-52,54-61H2,1-3H3/b12-9-,21-18-,44-40-,53-50-.

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

[3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate has a molecular weight of 995.65 g/mol, XLogP of 20.99, 57 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(4Z,7Z,10Z,13Z)-hexadeca-4,7,10,13-tetraenoyl]oxypropyl] triacontanoate is sourced from PubChem (CID 165257997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).