[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate

C56H102O6 — CID 56938971

About [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate (PubChem CID 56938971) has the molecular formula C56H102O6 and a molecular weight of 871.43 g/mol. Its IUPAC name is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate
• PubChem CID: 56938971
• Molecular Formula: C56H102O6
• Molecular Weight: 871.43 g/mol
• Exact Mass: 870.77
• IUPAC Name: [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(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)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,38,53H,4-16,18-19,21-25,27-28,30-34,36-37,39-52H2,1-3H3/b20-17-,29-26-,38-35-/t53-/m1/s1
• InChIKey: SFXPGNOTVPCLGV-YQACDRHUSA-N
• XLogP: 17.71
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 49
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	871.43
LogP ≤ 5	17.71
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'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate?

The IUPAC name of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate (CID 56938971) is [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate.

What is the SMILES notation for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate?

The canonical SMILES for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate?

The InChIKey is SFXPGNOTVPCLGV-YQACDRHUSA-N. The full InChI is InChI=1S/C56H102O6/c1-4-7-10-13-16-19-22-25-27-28-30-31-34-37-40-43-46-49-55(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)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h17,20,26,29,35,38,53H,4-16,18-19,21-25,27-28,30-34,36-37,39-52H2,1-3H3/b20-17-,29-26-,38-35-/t53-/m1/s1.

What are the key properties of [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate?

[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate has a molecular weight of 871.43 g/mol, XLogP of 17.71, 49 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-pentadecanoyloxypropyl] icosanoate is sourced from PubChem (CID 56938971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).