[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

C51H90O6 — CID 138300131

About [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (PubChem CID 138300131) has the molecular formula C51H90O6 and a molecular weight of 799.27 g/mol. Its IUPAC name is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

Molecular Properties

• Compound Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• PubChem CID: 138300131
• Molecular Formula: C51H90O6
• Molecular Weight: 799.27 g/mol
• Exact Mass: 798.67
• IUPAC Name: [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate
• SMILES: CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC
• InChI: InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h15,17-18,20-21,25-26,28,48H,4-14,16,19,22-24,27,29-47H2,1-3H3/b18-15-,20-17-,26-25-,28-21-
• InChIKey: XTIPGDIMXRSIOE-HJQDMKETSA-N
• XLogP: 15.53
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.27
LogP ≤ 5	15.53
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-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The IUPAC name of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate (CID 138300131) is [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate.

What is the SMILES notation for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The canonical SMILES for [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is CCCC/C=C\C=C/CCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCC.

What is the InChIKey of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

The InChIKey is XTIPGDIMXRSIOE-HJQDMKETSA-N. The full InChI is InChI=1S/C51H90O6/c1-4-7-10-13-16-19-22-24-25-26-27-30-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-29-23-20-17-14-11-8-5-2/h15,17-18,20-21,25-26,28,48H,4-14,16,19,22-24,27,29-47H2,1-3H3/b18-15-,20-17-,26-25-,28-21-.

What are the key properties of [2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate?

[2-[(Z)-pentadec-9-enoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate has a molecular weight of 799.27 g/mol, XLogP of 15.53, 43 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-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] (Z)-nonadec-9-enoate is sourced from PubChem (CID 138300131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).