[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

C52H90O6 — CID 138123447

About [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate

[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (PubChem CID 138123447) has the molecular formula C52H90O6 and a molecular weight of 811.29 g/mol. Its IUPAC name is [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

Molecular Properties

• Compound Name: [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• PubChem CID: 138123447
• Molecular Formula: C52H90O6
• Molecular Weight: 811.29 g/mol
• Exact Mass: 810.67
• IUPAC Name: [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,24,32,35,49H,4-8,10-11,13-15,17,20,23,25-31,33-34,36-48H2,1-3H3/b12-9-,19-16-,21-18-,24-22-,35-32-
• InChIKey: AXXKGKWQGPEYME-HUGWPWATSA-N
• XLogP: 15.70
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 43
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.29
LogP ≤ 5	15.70
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] (10Z,12Z)-octadeca-10,12-dienoate?

The IUPAC name of [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate (CID 138123447) is [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate.

What is the SMILES notation for [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The canonical SMILES for [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate is CC/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COC(=O)CCCCCCCC/C=C\C=C/CCCCC)OC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

The InChIKey is AXXKGKWQGPEYME-HUGWPWATSA-N. The full InChI is InChI=1S/C52H90O6/c1-4-7-10-13-16-19-22-24-26-28-30-33-36-39-42-45-51(54)57-48-49(47-56-50(53)44-41-38-35-32-29-21-18-15-12-9-6-3)58-52(55)46-43-40-37-34-31-27-25-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,24,32,35,49H,4-8,10-11,13-15,17,20,23,25-31,33-34,36-48H2,1-3H3/b12-9-,19-16-,21-18-,24-22-,35-32-.

What are the key properties of [2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate?

[2-heptadecanoyloxy-3-[(5Z,8Z,11Z)-tetradeca-5,8,11-trienoyl]oxypropyl] (10Z,12Z)-octadeca-10,12-dienoate has a molecular weight of 811.29 g/mol, XLogP of 15.70, 43 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] (10Z,12Z)-octadeca-10,12-dienoate is sourced from PubChem (CID 138123447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).