bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)

C150H252N4O47S2 — CID 161468527

About bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)

bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate) (PubChem CID 161468527) has the molecular formula C150H252N4O47S2 and a molecular weight of 2927.78 g/mol. Its IUPAC name is bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)
• PubChem CID: 161468527
• Molecular Formula: C150H252N4O47S2
• Molecular Weight: 2927.78 g/mol
• Exact Mass: 2925.69
• IUPAC Name: bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)OCC(C)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(C)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC
• InChI: InChI=1S/2C23H43NO6.2C19H34O6S.C16H22N2O5.2C16H20O6.2C9H18O3/c2*1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;2*1-8-18(3,4)17(22)25-12-14(2)11-24-15(20)9-10-26-13-19(5,6)16(21)23-7;1-4-16(2,3)14(21)23-10-9-17-15(22)18-12-8-6-5-7-11(12)13(19)20;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;2*1-5-9(3,4)8(11)12-6-7(2)10/h2*19H,6-18H2,1-5H3,(H,24,27);2*14H,8-13H2,1-7H3;5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,22);2*5-8H,4,9-10H2,1-3H3,(H,17,18);2*7,10H,5-6H2,1-4H3
• InChIKey: WCTJQJOCIVOQLH-UHFFFAOYSA-N
• XLogP: 27.18
• TPSA: 717.25 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 46
• Rotatable Bonds: 87
• Heavy Atoms: 203
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2927.78
LogP ≤ 5	27.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	46

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(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)?

The IUPAC name of bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate) (CID 161468527) is bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate).

What is the SMILES notation for bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)?

The canonical SMILES for bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)OCC(C)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(C)COC(=O)CCSCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COC(=O)CCCCCOC(=O)NCCOC(=O)C(C)(C)CC.

What is the InChIKey of bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)?

The InChIKey is WCTJQJOCIVOQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H43NO6.2C19H34O6S.C16H22N2O5.2C16H20O6.2C9H18O3/c2*1-6-9-13-19(7-2)18-30-20(25)14-11-10-12-16-29-22(27)24-15-17-28-21(26)23(4,5)8-3;2*1-8-18(3,4)17(22)25-12-14(2)11-24-15(20)9-10-26-13-19(5,6)16(21)23-7;1-4-16(2,3)14(21)23-10-9-17-15(22)18-12-8-6-5-7-11(12)13(19)20;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;2*1-5-9(3,4)8(11)12-6-7(2)10/h2*19H,6-18H2,1-5H3,(H,24,27);2*14H,8-13H2,1-7H3;5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,22);2*5-8H,4,9-10H2,1-3H3,(H,17,18);2*7,10H,5-6H2,1-4H3.

What are the key properties of bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate)?

bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate) has a molecular weight of 2927.78 g/mol, XLogP of 27.18, 87 rotatable bonds, 9 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate);bis(2-hydroxypropyl 2,2-dimethylbutanoate);bis([3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-2-methylpropyl] 2,2-dimethylbutanoate) is sourced from PubChem (CID 161468527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).