[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C51H88O6 — CID 138310352

About [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138310352) has the molecular formula C51H88O6 and a molecular weight of 797.26 g/mol. Its IUPAC name is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138310352
• Molecular Formula: C51H88O6
• Molecular Weight: 797.26 g/mol
• Exact Mass: 796.66
• IUPAC Name: [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC
• InChI: InChI=1S/C51H88O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h9,12,16-22,25,48H,4-8,10-11,13-15,23-24,26-47H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,25-22-
• InChIKey: YZJLESRAAIEFCP-DNTJRMDISA-N
• XLogP: 15.31
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 42
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.26
LogP ≤ 5	15.31
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138310352) is [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCCC)COC(=O)CCCCCCCC/C=C\C=C/CCCCC.

What is the InChIKey of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is YZJLESRAAIEFCP-DNTJRMDISA-N. The full InChI is InChI=1S/C51H88O6/c1-4-7-10-13-16-19-22-25-26-27-30-32-35-38-41-44-50(53)56-47-48(57-51(54)45-42-39-36-33-29-24-21-18-15-12-9-6-3)46-55-49(52)43-40-37-34-31-28-23-20-17-14-11-8-5-2/h9,12,16-22,25,48H,4-8,10-11,13-15,23-24,26-47H2,1-3H3/b12-9-,19-16-,20-17-,21-18-,25-22-.

What are the key properties of [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 797.26 g/mol, XLogP of 15.31, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,12Z)-pentadeca-9,12-dienoyl]oxy-3-[(Z)-pentadec-9-enoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138310352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).