3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione

C59H112O9 — CID 139880028

About 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione

3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione (PubChem CID 139880028) has the molecular formula C59H112O9 and a molecular weight of 965.54 g/mol. Its IUPAC name is 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione.

Molecular Properties

• Compound Name: 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
• PubChem CID: 139880028
• Molecular Formula: C59H112O9
• Molecular Weight: 965.54 g/mol
• Exact Mass: 964.83
• IUPAC Name: 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione
• SMILES: CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(CCCCCCCCCCCCCCC)C1(CO)OC(=O)C(CO)OC(=O)C(CO)OC1=O
• InChI: InChI=1S/C59H112O9/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-52(46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)48-53(47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)59(51-62)58(65)67-54(49-60)56(63)66-55(50-61)57(64)68-59/h52-55,60-62H,4-51H2,1-3H3
• InChIKey: ABLRGUOCVKZSHE-UHFFFAOYSA-N
• XLogP: 15.93
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 50
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.54
LogP ≤ 5	15.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?

The IUPAC name of 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione (CID 139880028) is 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione.

What is the SMILES notation for 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?

The canonical SMILES for 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione is CCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCC)CC(CCCCCCCCCCCCCCC)C1(CO)OC(=O)C(CO)OC(=O)C(CO)OC1=O.

What is the InChIKey of 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?

The InChIKey is ABLRGUOCVKZSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112O9/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-52(46-43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)48-53(47-44-41-38-35-32-27-24-21-18-15-12-9-6-3)59(51-62)58(65)67-54(49-60)56(63)66-55(50-61)57(64)68-59/h52-55,60-62H,4-51H2,1-3H3.

What are the key properties of 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione?

3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione has a molecular weight of 965.54 g/mol, XLogP of 15.93, 50 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(18-hexadecyltetratriacontan-16-yl)-3,6,9-tris(hydroxymethyl)-1,4,7-trioxonane-2,5,8-trione is sourced from PubChem (CID 139880028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).