[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate

C53H96O6 — CID 138149467

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138149467) has the molecular formula C53H96O6 and a molecular weight of 829.34 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138149467
• Molecular Formula: C53H96O6
• Molecular Weight: 829.34 g/mol
• Exact Mass: 828.72
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h15,17-18,20,27-28,50H,4-14,16,19,21-26,29-49H2,1-3H3/b18-15-,20-17-,28-27-
• InChIKey: FAJYSNCPTNULPG-BJWOUBTISA-N
• XLogP: 16.54
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.34
LogP ≤ 5	16.54
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 [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138149467) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate.

What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate is CCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

The InChIKey is FAJYSNCPTNULPG-BJWOUBTISA-N. The full InChI is InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-31-23-20-17-14-11-8-5-2/h15,17-18,20,27-28,50H,4-14,16,19,21-26,29-49H2,1-3H3/b18-15-,20-17-,28-27-.

What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate?

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 829.34 g/mol, XLogP of 16.54, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] (Z)-henicos-9-enoate is sourced from PubChem (CID 138149467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).