[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate

C57H98O6 — CID 138278901

About [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate

[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate (PubChem CID 138278901) has the molecular formula C57H98O6 and a molecular weight of 879.40 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate
• PubChem CID: 138278901
• Molecular Formula: C57H98O6
• Molecular Weight: 879.40 g/mol
• Exact Mass: 878.74
• IUPAC Name: [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate
• SMILES: CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,29-31,34,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,25-28,32-33,35-36,38-39,41-53H2,1-3H3/b12-9-,18-15-,24-21-,30-29-,34-31-,40-37-
• InChIKey: VFNYFDYLAVDWGL-NCORYTGHSA-N
• XLogP: 17.43
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.40
LogP ≤ 5	17.43
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-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate (CID 138278901) is [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate.

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

The canonical SMILES for [2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate is CC/C=C\C=C/C=C\C=C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC.

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

The InChIKey is VFNYFDYLAVDWGL-NCORYTGHSA-N. The full InChI is InChI=1S/C57H98O6/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-35-38-41-44-47-50-56(59)62-53-54(52-61-55(58)49-46-43-40-37-34-31-24-21-18-15-12-9-6-3)63-57(60)51-48-45-42-39-36-32-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,29-31,34,37,40,54H,4-8,10-11,13-14,16-17,19-20,22-23,25-28,32-33,35-36,38-39,41-53H2,1-3H3/b12-9-,18-15-,24-21-,30-29-,34-31-,40-37-.

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

[2-heptadecanoyloxy-3-[(5Z,7Z,9Z,11Z,13Z)-hexadeca-5,7,9,11,13-pentaenoyl]oxypropyl] (Z)-henicos-9-enoate has a molecular weight of 879.40 g/mol, XLogP of 17.43, 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] (Z)-henicos-9-enoate is sourced from PubChem (CID 138278901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).