sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate

C136H244N5NaO32 — CID 160921810

IUPACsodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].CCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Na+]
InChIInChI=1S/C20H33NO4.C18H30N2O3.C18H29NO4.C17H27NO5.3C10H20O2.3C7H14O2.2C6H12O2.Na/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2;1-6-18(4,5)17(23)19-11-9-7-8-10-12-20-15(21)13(2)14(3)16(20)22;1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20;3*1-5-7-8-12-9(11)10(3,4)6-2;3*1-5-7(2,3)6(8)9-4;2*1-4-6(2,3)5(7)8;/h6-14H2,1-5H3;6-12H2,1-5H3,(H,19,23);6-12H2,1-5H3;6-11H2,1-5H3;3*5-8H2,1-4H3;3*5H2,1-4H3;2*4H2,1-3H3,(H,7,8);/q;;;;;;;;;;;;+1/p-1
InChIKeySSDBODFPRGLCFS-UHFFFAOYSA-M
MW2484.44 g/mol
LogP23.89
Rot. Bonds63

About sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate

sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate (PubChem CID 160921810) has the molecular formula C136H244N5NaO32 and a molecular weight of 2484.44 g/mol. Its IUPAC name is sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namesodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
PubChem CID160921810
Molecular FormulaC136H244N5NaO32
Molecular Weight2484.44 g/mol
Exact Mass2482.75
IUPAC Namesodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)NCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].CCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Na+]
InChIInChI=1S/C20H33NO4.C18H30N2O3.C18H29NO4.C17H27NO5.3C10H20O2.3C7H14O2.2C6H12O2.Na/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2;1-6-18(4,5)17(23)19-11-9-7-8-10-12-20-15(21)13(2)14(3)16(20)22;1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20;3*1-5-7-8-12-9(11)10(3,4)6-2;3*1-5-7(2,3)6(8)9-4;2*1-4-6(2,3)5(7)8;/h6-14H2,1-5H3;6-12H2,1-5H3,(H,19,23);6-12H2,1-5H3;6-11H2,1-5H3;3*5-8H2,1-4H3;3*5H2,1-4H3;2*4H2,1-3H3,(H,7,8);/q;;;;;;;;;;;;+1/p-1
InChIKeySSDBODFPRGLCFS-UHFFFAOYSA-M
XLogP23.89
TPSA501.98 Ų
H-Bond Donors2
H-Bond Acceptors31
Rotatable Bonds63
Heavy Atoms174
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002484.44
LogP ≤ 523.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

benzyl 2,2-dimethylbutanoate;bis(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoic acid;tris(6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate);2-methylbutan-2-ylbenzene;bis(methyl 2,2-dimethylbutanoate);2-phenoxyethyl 2,2-dimethylbutanoate
CID 159902394
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
tridecyl 2,2-dimethylbutanoate
CID 59651442
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 161045438
pentyl 2,2-dimethylbutanoate
CID 59940538
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
methyl 3-butoxy-2,2-dimethylpropanoate
CID 79623220
2-(2,2-dimethylbutanoylamino)ethanesulfonic acid;3-(2,2-dimethylbutanoyloxy)propane-1-sulfonic acid
CID 91582166
3-O-butyl 1-O-[2-(1,3-dioxoisoindol-2-yl)ethyl] 5-O-methyl 1,1,5-trimethylhexane-1,3,5-tricarboxylate
CID 171578910
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817

Frequently Asked Questions

What is the IUPAC name of sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The IUPAC name of sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate (CID 160921810) is sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate.
What is the SMILES notation for sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The canonical SMILES for sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)NCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCCCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)OCCOCCCN1C(=O)C(C)=C(C)C1=O.CCC(C)(C)C(=O)[O-].CCCC1=C(C)C(=O)N(CCCCCCOC(=O)C(C)(C)CC)C1=O.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.[Na+].
What is the InChIKey of sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
The InChIKey is SSDBODFPRGLCFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H33NO4.C18H30N2O3.C18H29NO4.C17H27NO5.3C10H20O2.3C7H14O2.2C6H12O2.Na/c1-6-12-16-15(3)17(22)21(18(16)23)13-10-8-9-11-14-25-19(24)20(4,5)7-2;1-6-18(4,5)17(23)19-11-9-7-8-10-12-20-15(21)13(2)14(3)16(20)22;1-6-18(4,5)17(22)23-12-10-8-7-9-11-19-15(20)13(2)14(3)16(19)21;1-6-17(4,5)16(21)23-11-10-22-9-7-8-18-14(19)12(2)13(3)15(18)20;3*1-5-7-8-12-9(11)10(3,4)6-2;3*1-5-7(2,3)6(8)9-4;2*1-4-6(2,3)5(7)8;/h6-14H2,1-5H3;6-12H2,1-5H3,(H,19,23);6-12H2,1-5H3;6-11H2,1-5H3;3*5-8H2,1-4H3;3*5H2,1-4H3;2*4H2,1-3H3,(H,7,8);/q;;;;;;;;;;;;+1/p-1.
What are the key properties of sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate?
sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate has a molecular weight of 2484.44 g/mol, XLogP of 23.89, 63 rotatable bonds, 2 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;tris(butyl 2,2-dimethylbutanoate);2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;N-[6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl]-2,2-dimethylbutanamide;6-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)hexyl 2,2-dimethylbutanoate;2-[3-(3,4-dimethyl-2,5-dioxopyrrol-1-yl)propoxy]ethyl 2,2-dimethylbutanoate;tris(methyl 2,2-dimethylbutanoate);6-(3-methyl-2,5-dioxo-4-propylpyrrol-1-yl)hexyl 2,2-dimethylbutanoate is sourced from PubChem (CID 160921810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).