[(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate

C53H98O6 — CID 131754139

About [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate

[(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131754139) has the molecular formula C53H98O6 and a molecular weight of 831.36 g/mol. Its IUPAC name is [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 131754139
• Molecular Formula: C53H98O6
• Molecular Weight: 831.36 g/mol
• Exact Mass: 830.74
• IUPAC Name: [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m0/s1
• InChIKey: OEGSGUSCNRLRFO-SOEJSTAXSA-N
• XLogP: 16.76
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 47
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.36
LogP ≤ 5	16.76
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 [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate (CID 131754139) is [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is OEGSGUSCNRLRFO-SOEJSTAXSA-N. The full InChI is InChI=1S/C53H98O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-32-34-37-40-43-46-52(55)58-49-50(59-53(56)47-44-41-38-35-31-24-21-18-15-12-9-6-3)48-57-51(54)45-42-39-36-33-30-23-20-17-14-11-8-5-2/h16,19,25-26,50H,4-15,17-18,20-24,27-49H2,1-3H3/b19-16-,26-25-/t50-/m0/s1.

What are the key properties of [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate?

[(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 831.36 g/mol, XLogP of 16.76, 47 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2,3-di(pentadecanoyloxy)propyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131754139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).