[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

C50H80O6 — CID 138220304

About [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (PubChem CID 138220304) has the molecular formula C50H80O6 and a molecular weight of 777.18 g/mol. Its IUPAC name is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

Molecular Properties

• Compound Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• PubChem CID: 138220304
• Molecular Formula: C50H80O6
• Molecular Weight: 777.18 g/mol
• Exact Mass: 776.60
• IUPAC Name: [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C50H80O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,29,32,35,47H,4-6,9,12-13,15,18,21-22,27-28,30-31,33-34,36-46H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-24-,29-25-,35-32-
• InChIKey: NMKVQALXCJWRHZ-KHWVCPLZSA-N
• XLogP: 14.25
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 38
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.18
LogP ≤ 5	14.25
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-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The IUPAC name of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate (CID 138220304) is [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate.

What is the SMILES notation for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The canonical SMILES for [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

The InChIKey is NMKVQALXCJWRHZ-KHWVCPLZSA-N. The full InChI is InChI=1S/C50H80O6/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,29,32,35,47H,4-6,9,12-13,15,18,21-22,27-28,30-31,33-34,36-46H2,1-3H3/b10-7-,11-8-,17-14-,19-16-,23-20-,26-24-,29-25-,35-32-.

What are the key properties of [2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate?

[2-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxy-3-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate has a molecular weight of 777.18 g/mol, XLogP of 14.25, 38 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-tetradecanoyloxypropyl] (8Z,11Z,14Z)-heptadeca-8,11,14-trienoate is sourced from PubChem (CID 138220304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).