carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate

C123H202N8O37 — CID 162266599

IUPACcarbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC(C)OC.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1.CCCCC(CC)COC(C)COC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COCC(C)OC(=O)NCCOC(=O)C(C)(C)CC.O=C=O
InChIInChI=1S/2C20H39NO5.3C16H22N2O5.C15H20O4.C10H20O3.C9H18O3.CO2/c1-7-10-11-17(8-2)15-24-14-16(4)26-19(23)21-12-13-25-18(22)20(5,6)9-3;1-7-10-11-17(8-2)15-25-16(4)14-26-19(23)21-12-13-24-18(22)20(5,6)9-3;3*1-4-16(2,3)14(21)23-10-9-17-15(22)18-12-7-5-11(6-8-12)13(19)20;1-4-15(2,3)14(17)19-11-10-18-13(16)12-8-6-5-7-9-12;1-6-10(3,4)9(11)13-7-8(2)12-5;1-5-9(3,4)8(11)12-6-7(2)10;2-1-3/h2*16-17H,7-15H2,1-6H3,(H,21,23);3*5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,22);5-9H,4,10-11H2,1-3H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;
InChIKeyZZZJAPLZPQENFC-UHFFFAOYSA-N
MW2384.99 g/mol
LogP21.67
Rot. Bonds64

About carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate

carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate (PubChem CID 162266599) has the molecular formula C123H202N8O37 and a molecular weight of 2384.99 g/mol. Its IUPAC name is carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namecarbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate
PubChem CID162266599
Molecular FormulaC123H202N8O37
Molecular Weight2384.99 g/mol
Exact Mass2383.42
IUPAC Namecarbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC(C)OC.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1.CCCCC(CC)COC(C)COC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COCC(C)OC(=O)NCCOC(=O)C(C)(C)CC.O=C=O
InChIInChI=1S/2C20H39NO5.3C16H22N2O5.C15H20O4.C10H20O3.C9H18O3.CO2/c1-7-10-11-17(8-2)15-24-14-16(4)26-19(23)21-12-13-25-18(22)20(5,6)9-3;1-7-10-11-17(8-2)15-25-16(4)14-26-19(23)21-12-13-24-18(22)20(5,6)9-3;3*1-4-16(2,3)14(21)23-10-9-17-15(22)18-12-7-5-11(6-8-12)13(19)20;1-4-15(2,3)14(17)19-11-10-18-13(16)12-8-6-5-7-9-12;1-6-10(3,4)9(11)13-7-8(2)12-5;1-5-9(3,4)8(11)12-6-7(2)10;2-1-3/h2*16-17H,7-15H2,1-6H3,(H,21,23);3*5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,22);5-9H,4,10-11H2,1-3H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;
InChIKeyZZZJAPLZPQENFC-UHFFFAOYSA-N
XLogP21.67
TPSA630.71 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds64
Heavy Atoms168
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002384.99
LogP ≤ 521.67
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate?
The IUPAC name of carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate (CID 162266599) is carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate.
What is the SMILES notation for carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate?
The canonical SMILES for carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC(C)OC.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCNC(=O)Nc1ccc(C(=O)O)cc1.CCC(C)(C)C(=O)OCCOC(=O)c1ccccc1.CCCCC(CC)COC(C)COC(=O)NCCOC(=O)C(C)(C)CC.CCCCC(CC)COCC(C)OC(=O)NCCOC(=O)C(C)(C)CC.O=C=O.
What is the InChIKey of carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate?
The InChIKey is ZZZJAPLZPQENFC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H39NO5.3C16H22N2O5.C15H20O4.C10H20O3.C9H18O3.CO2/c1-7-10-11-17(8-2)15-24-14-16(4)26-19(23)21-12-13-25-18(22)20(5,6)9-3;1-7-10-11-17(8-2)15-25-16(4)14-26-19(23)21-12-13-24-18(22)20(5,6)9-3;3*1-4-16(2,3)14(21)23-10-9-17-15(22)18-12-7-5-11(6-8-12)13(19)20;1-4-15(2,3)14(17)19-11-10-18-13(16)12-8-6-5-7-9-12;1-6-10(3,4)9(11)13-7-8(2)12-5;1-5-9(3,4)8(11)12-6-7(2)10;2-1-3/h2*16-17H,7-15H2,1-6H3,(H,21,23);3*5-8H,4,9-10H2,1-3H3,(H,19,20)(H2,17,18,22);5-9H,4,10-11H2,1-3H3;8H,6-7H2,1-5H3;7,10H,5-6H2,1-4H3;.
What are the key properties of carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate?
carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate has a molecular weight of 2384.99 g/mol, XLogP of 21.67, 64 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-(2,2-dimethylbutanoyloxy)ethyl benzoate;tris(4-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoylamino]benzoic acid);2-[1-(2-ethylhexoxy)propan-2-yloxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-[2-(2-ethylhexoxy)propoxycarbonylamino]ethyl 2,2-dimethylbutanoate;2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxypropyl 2,2-dimethylbutanoate is sourced from PubChem (CID 162266599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).