[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

C51H86O6 — CID 138281266

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (PubChem CID 138281266) has the molecular formula C51H86O6 and a molecular weight of 795.24 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
• PubChem CID: 138281266
• Molecular Formula: C51H86O6
• Molecular Weight: 795.24 g/mol
• Exact Mass: 794.64
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,26,30,33,36,48H,4-7,9-10,12-13,16,19,21-22,24-25,27-29,31-32,34-35,37-47H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,30-26-,36-33-
• InChIKey: VMSINSVYJDUTDC-HMYOYUSVSA-N
• XLogP: 15.08
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 41
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.24
LogP ≤ 5	15.08
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-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate (CID 138281266) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCCC/C=C\CCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

The InChIKey is VMSINSVYJDUTDC-HMYOYUSVSA-N. The full InChI is InChI=1S/C51H86O6/c1-4-7-10-13-16-19-22-24-25-27-29-32-35-38-41-44-50(53)56-47-48(46-55-49(52)43-40-37-34-31-28-21-18-15-12-9-6-3)57-51(54)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14-15,17-18,20,23,26,30,33,36,48H,4-7,9-10,12-13,16,19,21-22,24-25,27-29,31-32,34-35,37-47H2,1-3H3/b11-8-,17-14-,18-15-,23-20-,30-26-,36-33-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate has a molecular weight of 795.24 g/mol, XLogP of 15.08, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] octadecanoate is sourced from PubChem (CID 138281266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).