bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

C116H195N3O42 — CID 161373038

About bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate

bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (PubChem CID 161373038) has the molecular formula C116H195N3O42 and a molecular weight of 2303.81 g/mol. Its IUPAC name is bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

Molecular Properties

• Compound Name: bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
• PubChem CID: 161373038
• Molecular Formula: C116H195N3O42
• Molecular Weight: 2303.81 g/mol
• Exact Mass: 2302.32
• IUPAC Name: bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate
• SMILES: CCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCCCC(=O)OCC(C)C.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/3C24H43NO8.C16H26O6.C16H20O6.C12H20O6/c1-6-24(4,5)22(28)31-17-14-25-23(29)32-16-10-7-8-12-20(26)30-15-11-9-13-21(27)33-18-19(2)3;2*1-5-7-16-30-21(27)14-10-12-17-31-20(26)13-9-8-11-18-33-23(29)25-15-19-32-22(28)24(3,4)6-2;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14/h19H,6-18H2,1-5H3,(H,25,29);2*5-19H2,1-4H3,(H,25,29);11-12H,4-10H2,1-3H3,(H,17,18);5-8H,4,9-10H2,1-3H3,(H,17,18);4-8H2,1-3H3,(H,13,14)
• InChIKey: VQSGDOJZSOEEOO-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 621.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 78
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2303.81
LogP ≤ 5	19.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

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((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The IUPAC name of bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate (CID 161373038) is bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate.

What is the SMILES notation for bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The canonical SMILES for bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is CCC(C)(C)C(=O)OCCNC(=O)OCCCCCC(=O)OCCCCC(=O)OCC(C)C.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)CCC(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCOC(=O)CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCOC(=O)CCCCOC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.

What is the InChIKey of bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

The InChIKey is VQSGDOJZSOEEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H43NO8.C16H26O6.C16H20O6.C12H20O6/c1-6-24(4,5)22(28)31-17-14-25-23(29)32-16-10-7-8-12-20(26)30-15-11-9-13-21(27)33-18-19(2)3;2*1-5-7-16-30-21(27)14-10-12-17-31-20(26)13-9-8-11-18-33-23(29)25-15-19-32-22(28)24(3,4)6-2;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-12(2,3)11(16)18-8-7-17-10(15)6-5-9(13)14/h19H,6-18H2,1-5H3,(H,25,29);2*5-19H2,1-4H3,(H,25,29);11-12H,4-10H2,1-3H3,(H,17,18);5-8H,4,9-10H2,1-3H3,(H,17,18);4-8H2,1-3H3,(H,13,14).

What are the key properties of bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate?

bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate has a molecular weight of 2303.81 g/mol, XLogP of 19.08, 78 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for bis((5-butoxy-5-oxopentyl) 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;4-[2-(2,2-dimethylbutanoyloxy)ethoxy]-4-oxobutanoic acid;[5-(2-methylpropoxy)-5-oxopentyl] 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate is sourced from PubChem (CID 161373038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).