[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

C53H92O6 — CID 138257995

About [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate

[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (PubChem CID 138257995) has the molecular formula C53H92O6 and a molecular weight of 825.31 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• PubChem CID: 138257995
• Molecular Formula: C53H92O6
• Molecular Weight: 825.31 g/mol
• Exact Mass: 824.69
• IUPAC Name: [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCC/C=C\C=C/CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-25-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29,31,33,36,50H,4-8,10-11,13-17,19-20,22-25,28,30,32,34-35,37-49H2,1-3H3/b12-9-,21-18-,27-26-,31-29-,36-33-
• InChIKey: RZERJMIWHMDBCK-IQOIKLIDSA-N
• XLogP: 16.09
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 44
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.31
LogP ≤ 5	16.09
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,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate (CID 138257995) is [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate.

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

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

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

The InChIKey is RZERJMIWHMDBCK-IQOIKLIDSA-N. The full InChI is InChI=1S/C53H92O6/c1-4-7-10-13-16-19-22-24-26-27-29-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-28-25-23-20-17-14-11-8-5-2/h9,12,18,21,26-27,29,31,33,36,50H,4-8,10-11,13-17,19-20,22-25,28,30,32,34-35,37-49H2,1-3H3/b12-9-,21-18-,27-26-,31-29-,36-33-.

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

[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate has a molecular weight of 825.31 g/mol, XLogP of 16.09, 44 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (7Z,9Z)-nonadeca-7,9-dienoate is sourced from PubChem (CID 138257995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).