[1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

C56H94O6 — CID 165322924

About [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate

[1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 165322924) has the molecular formula C56H94O6 and a molecular weight of 863.36 g/mol. Its IUPAC name is [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• PubChem CID: 165322924
• Molecular Formula: C56H94O6
• Molecular Weight: 863.36 g/mol
• Exact Mass: 862.71
• IUPAC Name: [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,34,37,43,46,53H,4-6,8-9,11-15,18,21-24,27,30-33,35-36,38-42,44-45,47-52H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,46-43-
• InChIKey: XMXYLPYLHWJDGR-BAUOIOMQSA-N
• XLogP: 16.81
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 45
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.36
LogP ≤ 5	16.81
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 [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The IUPAC name of [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 165322924) is [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate.

What is the SMILES notation for [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The canonical SMILES for [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

The InChIKey is XMXYLPYLHWJDGR-BAUOIOMQSA-N. The full InChI is InChI=1S/C56H94O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-26,28-29,34,37,43,46,53H,4-6,8-9,11-15,18,21-24,27,30-33,35-36,38-42,44-45,47-52H2,1-3H3/b10-7-,19-16-,20-17-,28-25-,29-26-,37-34-,46-43-.

What are the key properties of [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate?

[1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 863.36 g/mol, XLogP of 16.81, 45 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-heptadecanoyloxy-3-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 165322924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).