[1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate

C56H98O6 — CID 138149250

About [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate

[1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138149250) has the molecular formula C56H98O6 and a molecular weight of 867.39 g/mol. Its IUPAC name is [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138149250
• Molecular Formula: C56H98O6
• Molecular Weight: 867.39 g/mol
• Exact Mass: 866.74
• IUPAC Name: [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC
• InChI: InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,32,35,53H,4-6,8-9,11-15,17-18,20-24,26,29,31,33-34,36-52H2,1-3H3/b10-7-,19-16-,27-25-,30-28-,35-32-
• InChIKey: DZQXCIRJVHEPKQ-MZWCCGROSA-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 [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138149250) is [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate.

What is the SMILES notation for [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate?

The canonical SMILES for [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCC/C=C\C=C/CCCCCCCCC.

What is the InChIKey of [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate?

The InChIKey is DZQXCIRJVHEPKQ-MZWCCGROSA-N. The full InChI is InChI=1S/C56H98O6/c1-4-7-10-13-16-19-22-25-27-29-31-34-37-40-43-46-49-55(58)61-52-53(51-60-54(57)48-45-42-39-36-33-24-21-18-15-12-9-6-3)62-56(59)50-47-44-41-38-35-32-30-28-26-23-20-17-14-11-8-5-2/h7,10,16,19,25,27-28,30,32,35,53H,4-6,8-9,11-15,17-18,20-24,26,29,31,33-34,36-52H2,1-3H3/b10-7-,19-16-,27-25-,30-28-,35-32-.

What are the key properties of [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate?

[1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate 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 [1-[(10Z,13Z,16Z)-nonadeca-10,13,16-trienoyl]oxy-3-pentadecanoyloxypropan-2-yl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138149250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).