[3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C58H98O6 — CID 138138576

About [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138138576) has the molecular formula C58H98O6 and a molecular weight of 891.42 g/mol. Its IUPAC name is [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138138576
• Molecular Formula: C58H98O6
• Molecular Weight: 891.42 g/mol
• Exact Mass: 890.74
• IUPAC Name: [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C58H98O6/c1-4-7-10-13-16-19-22-25-28-31-33-36-39-42-45-48-51-57(60)63-54-55(64-58(61)52-49-46-43-40-37-34-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,27-28,30-31,33-34,36-37,55H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,29,32,35,38-54H2,1-3H3/b12-9-,18-15-,24-21-,30-27-,31-28-,36-33-,37-34-
• InChIKey: CSVJATFSLOXWCF-DRGVIDGMSA-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 [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138138576) is [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C=C/C=C\C=C/C=C\CCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

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

What are the key properties of [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

[3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-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 [3-octadecanoyloxy-2-[(7Z,9Z,11Z,13Z,15Z)-octadeca-7,9,11,13,15-pentaenoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138138576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).