[1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate

C53H98O6 — CID 138200294

About [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate

[1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate (PubChem CID 138200294) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate.

Molecular Properties

• Compound Name: [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate
• PubChem CID: 138200294
• Molecular Formula: C53H98O6
• Molecular Weight: 831.36 g/mol
• Exact Mass: 830.74
• IUPAC Name: [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18-19,22,50H,4-14,16-17,20-21,23-49H2,1-3H3/b18-15-,22-19-
• InChIKey: LCGFGWDPYNEZGG-PAFQGHGSSA-N
• XLogP: 16.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.36
LogP ≤ 5	16.76
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-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

The IUPAC name of [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate (CID 138200294) is [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate.

What is the SMILES notation for [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

The canonical SMILES for [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

The InChIKey is LCGFGWDPYNEZGG-PAFQGHGSSA-N. The full InChI is InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h15,18-19,22,50H,4-14,16-17,20-21,23-49H2,1-3H3/b18-15-,22-19-.

What are the key properties of [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate?

[1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate has a molecular weight of 831.36 g/mol, XLogP of 16.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-octadec-11-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] octadecanoate is sourced from PubChem (CID 138200294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).