benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)

C178H282N2O59S3 — CID 161450234

About benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)

benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate) (PubChem CID 161450234) has the molecular formula C178H282N2O59S3 and a molecular weight of 3490.37 g/mol. Its IUPAC name is benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate).

Molecular Properties

• Compound Name: benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)
• PubChem CID: 161450234
• Molecular Formula: C178H282N2O59S3
• Molecular Weight: 3490.37 g/mol
• Exact Mass: 3487.83
• IUPAC Name: benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)CC(=O)/C=C\C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)OC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)OC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.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/2C26H36O10S.2C23H43NO6.C23H36O9S.C16H26O6.C16H20O6.C13H18O2.2C6H12O2/c2*1-7-25(2,3)24(32)35-15-17(36-22(30)19-11-9-8-10-18(19)21(28)29)14-34-20(27)12-13-37-16-26(4,5)23(31)33-6;2*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;1-7-22(2,3)21(29)32-14-16(12-17(24)8-9-18(25)26)13-31-19(27)10-11-33-15-23(4,5)20(28)30-6;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-4-6(2,3)5(7)8/h2*8-11,17H,7,12-16H2,1-6H3,(H,28,29);2*19H,6-18H2,1-5H3,(H,24,27);8-9,16H,7,10-15H2,1-6H3,(H,25,26);11-12H,4-10H2,1-3H3,(H,17,18);5-8H,4,9-10H2,1-3H3,(H,17,18);5-9H,4,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)/b;;;;9-8-
• InChIKey: WAKWZZZACASZKJ-GBNKCIILSA-N
• XLogP: 31.68
• TPSA: 880.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 55
• Rotatable Bonds: 102
• Heavy Atoms: 242
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3490.37
LogP ≤ 5	31.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)?

The IUPAC name of benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate) (CID 161450234) is benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate).

What is the SMILES notation for benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)?

The canonical SMILES for benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)CC(=O)/C=C\C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)OC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCC(COC(=O)CCSCC(C)(C)C(=O)OC)OC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)C1CCCCC1C(=O)O.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.CCC(C)(C)C(=O)OCc1ccccc1.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 benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)?

The InChIKey is WAKWZZZACASZKJ-GBNKCIILSA-N. The full InChI is InChI=1S/2C26H36O10S.2C23H43NO6.C23H36O9S.C16H26O6.C16H20O6.C13H18O2.2C6H12O2/c2*1-7-25(2,3)24(32)35-15-17(36-22(30)19-11-9-8-10-18(19)21(28)29)14-34-20(27)12-13-37-16-26(4,5)23(31)33-6;2*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;1-7-22(2,3)21(29)32-14-16(12-17(24)8-9-18(25)26)13-31-19(27)10-11-33-15-23(4,5)20(28)30-6;2*1-4-16(2,3)15(20)22-10-9-21-14(19)12-8-6-5-7-11(12)13(17)18;1-4-13(2,3)12(14)15-10-11-8-6-5-7-9-11;2*1-4-6(2,3)5(7)8/h2*8-11,17H,7,12-16H2,1-6H3,(H,28,29);2*19H,6-18H2,1-5H3,(H,24,27);8-9,16H,7,10-15H2,1-6H3,(H,25,26);11-12H,4-10H2,1-3H3,(H,17,18);5-8H,4,9-10H2,1-3H3,(H,17,18);5-9H,4,10H2,1-3H3;2*4H2,1-3H3,(H,7,8)/b;;;;9-8-;;;;;.

What are the key properties of benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate)?

benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate) has a molecular weight of 3490.37 g/mol, XLogP of 31.68, 102 rotatable bonds, 9 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2,2-dimethylbutanoate;bis(2,2-dimethylbutanoic acid);2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]benzoic acid;2-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]cyclohexane-1-carboxylic acid;bis(2-[1-(2,2-dimethylbutanoyloxy)-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propan-2-yl]oxycarbonylbenzoic acid);(Z)-6-(2,2-dimethylbutanoyloxymethyl)-7-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]-4-oxohept-2-enoic acid;bis(2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate) is sourced from PubChem (CID 161450234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).