[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate

C50H84O6 — CID 138162427

About [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate

[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (PubChem CID 138162427) has the molecular formula C50H84O6 and a molecular weight of 781.22 g/mol. Its IUPAC name is [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.

Molecular Properties

• Compound Name: [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
• PubChem CID: 138162427
• Molecular Formula: C50H84O6
• Molecular Weight: 781.22 g/mol
• Exact Mass: 780.63
• IUPAC Name: [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate
• SMILES: CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CC
• InChI: InChI=1S/C50H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,47H,4-6,9,12,15,18,21,24-46H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,22-19-,23-20-
• InChIKey: GOQVWDYKXMIESZ-OTCCWULISA-N
• XLogP: 14.69
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 40
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.22
LogP ≤ 5	14.69
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?

The IUPAC name of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate (CID 138162427) is [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate.

What is the SMILES notation for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?

The canonical SMILES for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate is CC/C=C\C=C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C=C/C=C\CC.

What is the InChIKey of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?

The InChIKey is GOQVWDYKXMIESZ-OTCCWULISA-N. The full InChI is InChI=1S/C50H84O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,47H,4-6,9,12,15,18,21,24-46H2,1-3H3/b10-7-,11-8-,16-13-,17-14-,22-19-,23-20-.

What are the key properties of [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate?

[2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate has a molecular weight of 781.22 g/mol, XLogP of 14.69, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(9Z,11Z,13Z)-hexadeca-9,11,13-trienoyl]oxy-3-pentadecanoyloxypropyl] (9Z,11Z,13Z)-hexadeca-9,11,13-trienoate is sourced from PubChem (CID 138162427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).