[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate

C55H104O6 — CID 138250232

About [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate

[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 138250232) has the molecular formula C55H104O6 and a molecular weight of 861.43 g/mol. Its IUPAC name is [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 138250232
• Molecular Formula: C55H104O6
• Molecular Weight: 861.43 g/mol
• Exact Mass: 860.78
• IUPAC Name: [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/b22-19-
• InChIKey: RBJMAKBTUZSIDN-QOCHGBHMSA-N
• XLogP: 17.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 50
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.43
LogP ≤ 5	17.76
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-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate (CID 138250232) is [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate is CCCCCC/C=C\CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is RBJMAKBTUZSIDN-QOCHGBHMSA-N. The full InChI is InChI=1S/C55H104O6/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-54(57)60-51-52(50-59-53(56)47-44-41-38-35-32-29-24-21-18-15-12-9-6-3)61-55(58)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h19,22,52H,4-18,20-21,23-51H2,1-3H3/b22-19-.

What are the key properties of [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate?

[1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 861.43 g/mol, XLogP of 17.76, 50 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexadecanoyloxy-3-[(Z)-octadec-11-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138250232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).