[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate

C70H126O6 — CID 165261007

About [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (PubChem CID 165261007) has the molecular formula C70H126O6 and a molecular weight of 1063.77 g/mol. Its IUPAC name is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

Molecular Properties

• Compound Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
• PubChem CID: 165261007
• Molecular Formula: C70H126O6
• Molecular Weight: 1063.77 g/mol
• Exact Mass: 1062.96
• IUPAC Name: [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(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)64-61-58-55-52-49-46-42-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,42,49,52,58,61,67H,4-7,9-10,12-16,18-19,21-25,27-41,43-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,20-17-,42-26-,52-49-,61-58-
• InChIKey: NHHINNVOBIDQHZ-PMRUBRQQSA-N
• XLogP: 22.72
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 61
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.77
LogP ≤ 5	22.72
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-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

The IUPAC name of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate (CID 165261007) is [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate.

What is the SMILES notation for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

The canonical SMILES for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

The InChIKey is NHHINNVOBIDQHZ-PMRUBRQQSA-N. The full InChI is InChI=1S/C70H126O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-43-45-48-51-54-57-60-63-69(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)64-61-58-55-52-49-46-42-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,42,49,52,58,61,67H,4-7,9-10,12-16,18-19,21-25,27-41,43-48,50-51,53-57,59-60,62-66H2,1-3H3/b11-8-,20-17-,42-26-,52-49-,61-58-.

What are the key properties of [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate?

[3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate has a molecular weight of 1063.77 g/mol, XLogP of 22.72, 61 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-hexadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] tritriacontanoate is sourced from PubChem (CID 165261007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).