[(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

C54H100O6 — CID 131754574

About [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate

[(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 131754574) has the molecular formula C54H100O6 and a molecular weight of 845.39 g/mol. Its IUPAC name is [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 131754574
• Molecular Formula: C54H100O6
• Molecular Weight: 845.39 g/mol
• Exact Mass: 844.75
• IUPAC Name: [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,51H,4-15,17-18,20-24,27-50H2,1-3H3/b19-16-,26-25-/t51-/m0/s1
• InChIKey: JCRBUWOHKCTOPZ-GYPIRRIZSA-N
• XLogP: 17.15
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 48
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.39
LogP ≤ 5	17.15
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)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate (CID 131754574) is [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is JCRBUWOHKCTOPZ-GYPIRRIZSA-N. The full InChI is InChI=1S/C54H100O6/c1-4-7-10-13-16-19-22-25-26-27-28-30-33-36-39-42-45-48-54(57)60-51(49-58-52(55)46-43-40-37-34-31-24-21-18-15-12-9-6-3)50-59-53(56)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2/h16,19,25-26,51H,4-15,17-18,20-24,27-50H2,1-3H3/b19-16-,26-25-/t51-/m0/s1.

What are the key properties of [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate?

[(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 845.39 g/mol, XLogP of 17.15, 48 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-hexadecanoyloxy-3-pentadecanoyloxypropan-2-yl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 131754574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).