[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate

C56H96O6 — CID 138262565

About [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate (PubChem CID 138262565) has the molecular formula C56H96O6 and a molecular weight of 865.38 g/mol. Its IUPAC name is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate
• PubChem CID: 138262565
• Molecular Formula: C56H96O6
• Molecular Weight: 865.38 g/mol
• Exact Mass: 864.72
• IUPAC Name: [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h9,12,18,21,24,26-27,29,32,35-36,39,53H,4-8,10-11,13-17,19-20,22-23,25,28,30-31,33-34,37-38,40-52H2,1-3H3/b12-9-,21-18-,26-24-,29-27-,35-32-,39-36-
• InChIKey: SNGFALQYSRCOMO-MJPJEJTBSA-N
• XLogP: 17.03
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 46
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.38
LogP ≤ 5	17.03
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-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The IUPAC name of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate (CID 138262565) is [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate.

What is the SMILES notation for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The canonical SMILES for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate?

The InChIKey is SNGFALQYSRCOMO-MJPJEJTBSA-N. The full InChI is InChI=1S/C56H96O6/c1-4-7-10-13-16-19-22-24-26-28-30-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-29-27-25-23-20-17-14-11-8-5-2/h9,12,18,21,24,26-27,29,32,35-36,39,53H,4-8,10-11,13-17,19-20,22-23,25,28,30-31,33-34,37-38,40-52H2,1-3H3/b12-9-,21-18-,26-24-,29-27-,35-32-,39-36-.

What are the key properties of [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate?

[2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate has a molecular weight of 865.38 g/mol, XLogP of 17.03, 46 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(7Z,9Z)-nonadeca-7,9-dienoyl]oxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (Z)-icos-11-enoate is sourced from PubChem (CID 138262565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).