[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate

C56H98O6 — CID 138173735

About [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate (PubChem CID 138173735) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate.

Molecular Properties

• Compound Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate
• PubChem CID: 138173735
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H98O6/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/h8,11,15,17-18,20-21,25,27,33,53H,4-7,9-10,12-14,16,19,22-24,26,28-32,34-52H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,33-21-
• InChIKey: HXTBZCSFVLAJHB-YNLBJBODSA-N
• XLogP: 17.26
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.39
LogP ≤ 5	17.26
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-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate?

The IUPAC name of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate (CID 138173735) is [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate.

What is the SMILES notation for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate?

The canonical SMILES for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC(COC(=O)CCCCC/C=C\C=C/CCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate?

The InChIKey is HXTBZCSFVLAJHB-YNLBJBODSA-N. The full InChI is InChI=1S/C56H98O6/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/h8,11,15,17-18,20-21,25,27,33,53H,4-7,9-10,12-14,16,19,22-24,26,28-32,34-52H2,1-3H3/b11-8-,18-15-,20-17-,27-25-,33-21-.

What are the key properties of [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate?

[2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate has a molecular weight of 867.39 g/mol, XLogP of 17.26, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-[(7Z,9Z)-tetradeca-7,9-dienoyl]oxypropyl] icosanoate is sourced from PubChem (CID 138173735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).