tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid

C112H200N4O36 — CID 160773015

About tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid

tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid (PubChem CID 160773015) has the molecular formula C112H200N4O36 and a molecular weight of 2178.82 g/mol. Its IUPAC name is tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid.

Molecular Properties

• Compound Name: tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid
• PubChem CID: 160773015
• Molecular Formula: C112H200N4O36
• Molecular Weight: 2178.82 g/mol
• Exact Mass: 2177.39
• IUPAC Name: tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)N(CC)CCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/C21H39NO6.3C19H35NO6.C16H20O6.3C6H12O2/c1-6-9-15-26-18(23)13-11-10-12-16-28-20(25)22(8-3)14-17-27-19(24)21(4,5)7-2;3*1-5-7-13-24-16(21)11-9-8-10-14-26-18(23)20-12-15-25-17(22)19(3,4)6-2;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;3*1-4-6(2,3)5(7)8/h6-17H2,1-5H3;3*5-15H2,1-4H3,(H,20,23);5-8H,4,9-10H2,1-3H3,(H,17,18);3*4H2,1-3H3,(H,7,8)
• InChIKey: RZOKRBQSEQVEDC-UHFFFAOYSA-N
• XLogP: 22.16
• TPSA: 556.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 32
• Rotatable Bonds: 70
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2178.82
LogP ≤ 5	22.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	32

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 tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid?

The IUPAC name of tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid (CID 160773015) is tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid.

What is the SMILES notation for tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid?

The canonical SMILES for tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCCOC(=O)N(CC)CCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.

What is the InChIKey of tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid?

The InChIKey is RZOKRBQSEQVEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39NO6.3C19H35NO6.C16H20O6.3C6H12O2/c1-6-9-15-26-18(23)13-11-10-12-16-28-20(25)22(8-3)14-17-27-19(24)21(4,5)7-2;3*1-5-7-13-24-16(21)11-9-8-10-14-26-18(23)20-12-15-25-17(22)19(3,4)6-2;1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;3*1-4-6(2,3)5(7)8/h6-17H2,1-5H3;3*5-15H2,1-4H3,(H,20,23);5-8H,4,9-10H2,1-3H3,(H,17,18);3*4H2,1-3H3,(H,7,8).

What are the key properties of tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid?

tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid has a molecular weight of 2178.82 g/mol, XLogP of 22.16, 70 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tris(butyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);butyl 6-[2-(2,2-dimethylbutanoyloxy)ethyl-ethylcarbamoyl]oxyhexanoate;tris(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid is sourced from PubChem (CID 160773015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).