[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

C58H98O6 — CID 138117291

About [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate

[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (PubChem CID 138117291) has the molecular formula C58H98O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• PubChem CID: 138117291
• Molecular Formula: C58H98O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.74
• IUPAC Name: [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,32,35,38,41,55H,4-8,10-11,13-14,17,20,23,26-31,33-34,36-37,39-40,42-54H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,35-32-,41-38-
• InChIKey: AENDWZZTPOFXMC-ZVITYUJDSA-N
• XLogP: 17.59
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.42
LogP ≤ 5	17.59
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-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate (CID 138117291) is [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

The InChIKey is AENDWZZTPOFXMC-ZVITYUJDSA-N. The full InChI is InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-34-36-39-42-45-48-51-57(60)63-54-55(53-62-56(59)50-47-44-41-38-35-32-24-21-18-15-12-9-6-3)64-58(61)52-49-46-43-40-37-33-26-23-20-17-14-11-8-5-2/h9,12,15-16,18-19,21-22,24-25,32,35,38,41,55H,4-8,10-11,13-14,17,20,23,26-31,33-34,36-37,39-40,42-54H2,1-3H3/b12-9-,18-15-,19-16-,24-21-,25-22-,35-32-,41-38-.

What are the key properties of [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate?

[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate has a molecular weight of 891.42 g/mol, XLogP of 17.59, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (14Z,16Z)-docosa-14,16-dienoate is sourced from PubChem (CID 138117291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).