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

C75H136O6 — CID 165268566

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

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate (PubChem CID 165268566) has the molecular formula C75H136O6 and a molecular weight of 1133.91 g/mol. Its IUPAC name is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate.

Molecular Properties

• Compound Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate
• PubChem CID: 165268566
• Molecular Formula: C75H136O6
• Molecular Weight: 1133.91 g/mol
• Exact Mass: 1133.03
• IUPAC Name: [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,47,54,57,63,66,72H,4-7,9-10,12-16,18-19,21-25,27-46,48-53,55-56,58-62,64-65,67-71H2,1-3H3/b11-8-,20-17-,47-26-,57-54-,66-63-
• InChIKey: OLLBOGJPVWKMJB-NAKBUOERSA-N
• XLogP: 24.67
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 66
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.91
LogP ≤ 5	24.67
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-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate?

The IUPAC name of [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate (CID 165268566) is [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate.

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

The canonical SMILES for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is OLLBOGJPVWKMJB-NAKBUOERSA-N. The full InChI is InChI=1S/C75H136O6/c1-4-7-10-13-16-19-22-25-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-46-48-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-47-26-23-20-17-14-11-8-5-2/h8,11,17,20,26,47,54,57,63,66,72H,4-7,9-10,12-16,18-19,21-25,27-46,48-53,55-56,58-62,64-65,67-71H2,1-3H3/b11-8-,20-17-,47-26-,57-54-,66-63-.

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

[3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate has a molecular weight of 1133.91 g/mol, XLogP of 24.67, 66 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-heptadecanoyloxy-2-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropyl] heptatriacontanoate is sourced from PubChem (CID 165268566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).