bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate

C82H158O10 — CID 139033584

About bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate (PubChem CID 139033584) has the molecular formula C82H158O10 and a molecular weight of 1304.16 g/mol. Its IUPAC name is bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate.

Molecular Properties

• Compound Name: bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
• PubChem CID: 139033584
• Molecular Formula: C82H158O10
• Molecular Weight: 1304.16 g/mol
• Exact Mass: 1303.19
• IUPAC Name: bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate
• SMILES: CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C82H158O10/c1-75(2)65-59-53-47-41-35-29-27-33-37-43-49-55-61-67-79(85)89-73-77(71-83)91-81(87)69-63-57-51-45-39-31-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-32-40-46-52-58-64-70-82(88)92-78(72-84)74-90-80(86)68-62-56-50-44-38-34-28-30-36-42-48-54-60-66-76(3)4/h75-78,83-84H,5-74H2,1-4H3/t77-,78-/m1/s1
• InChIKey: HFNYJJHTGBPOSK-JHHHGUMYSA-N
• XLogP: 24.94
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 77
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1304.16
LogP ≤ 5	24.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate?

The IUPAC name of bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate (CID 139033584) is bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate.

What is the SMILES notation for bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate?

The canonical SMILES for bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate is CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)COC(=O)CCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate?

The InChIKey is HFNYJJHTGBPOSK-JHHHGUMYSA-N. The full InChI is InChI=1S/C82H158O10/c1-75(2)65-59-53-47-41-35-29-27-33-37-43-49-55-61-67-79(85)89-73-77(71-83)91-81(87)69-63-57-51-45-39-31-25-23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-26-32-40-46-52-58-64-70-82(88)92-78(72-84)74-90-80(86)68-62-56-50-44-38-34-28-30-36-42-48-54-60-66-76(3)4/h75-78,83-84H,5-74H2,1-4H3/t77-,78-/m1/s1.

What are the key properties of bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate?

bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate has a molecular weight of 1304.16 g/mol, XLogP of 24.94, 77 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2R)-1-hydroxy-3-(17-methyloctadecanoyloxy)propan-2-yl] octatriacontanedioate is sourced from PubChem (CID 139033584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).