N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene

C53H121NO3 — CID 167582574

IUPACN-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.CC(C)(C)C(C)(C)c1ccccc1.CCC.CCC(C)(C)C(C)(C)C.CCNC(=O)C(C)(C)C(C)(C)C.CCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C13H20.C10H21NO.C10H20O2.C9H20.C3H8.8CH4/c1-12(2,3)13(4,5)11-9-7-6-8-10-11;1-7-11-8(12)10(5,6)9(2,3)4;1-7-12-8(11)10(5,6)9(2,3)4;1-7-9(5,6)8(2,3)4;1-3-2;;;;;;;;/h6-10H,1-5H3;7H2,1-6H3,(H,11,12);7H2,1-6H3;7H2,1-6H3;3H2,1-2H3;8*1H4
InChIKeyHJILEAZGDFLUGA-UHFFFAOYSA-N
MW820.56 g/mol
LogP18.80
Rot. Bonds6

About N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene

N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene (PubChem CID 167582574) has the molecular formula C53H121NO3 and a molecular weight of 820.56 g/mol. Its IUPAC name is N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene.

Molecular Properties

Compound NameN-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene
PubChem CID167582574
Molecular FormulaC53H121NO3
Molecular Weight820.56 g/mol
Exact Mass819.93
IUPAC NameN-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene
SMILESC.C.C.C.C.C.C.C.CC(C)(C)C(C)(C)c1ccccc1.CCC.CCC(C)(C)C(C)(C)C.CCNC(=O)C(C)(C)C(C)(C)C.CCOC(=O)C(C)(C)C(C)(C)C
InChIInChI=1S/C13H20.C10H21NO.C10H20O2.C9H20.C3H8.8CH4/c1-12(2,3)13(4,5)11-9-7-6-8-10-11;1-7-11-8(12)10(5,6)9(2,3)4;1-7-12-8(11)10(5,6)9(2,3)4;1-7-9(5,6)8(2,3)4;1-3-2;;;;;;;;/h6-10H,1-5H3;7H2,1-6H3,(H,11,12);7H2,1-6H3;7H2,1-6H3;3H2,1-2H3;8*1H4
InChIKeyHJILEAZGDFLUGA-UHFFFAOYSA-N
XLogP18.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.56
LogP ≤ 518.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene with MolForge

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Related Compounds

ethyl (3R)-3-hydroxy-2,2-dimethyl-3-phenylpentanoate
CID 13010841
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568
2-amino-N-ethyl-2-phenoxypropanamide
CID 174406190
hydrogen peroxide;2,3,3-trimethylbutan-2-ylbenzene
CID 23026515
3-ethoxycarbonyl-3-phenylpentanoic acid
CID 175261723
ethyl 2,3-diamino-2-phenylpropanoate
CID 174452427
[carbamoyloxy(diphenyl)methyl] N-ethylcarbamate
CID 164942360
ethyl 2-methyl-2-(phenylcarbamoyl)butanoate
CID 142008434
tert-butyl N-[1-(ethylamino)-1-oxo-2-phenylpropan-2-yl]carbamate
CID 102563275
methyl 2-methyl-2-phenylbutanoate
CID 562613
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-ethoxy-2-phenylbutanoate
CID 141059319

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene?
The IUPAC name of N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene (CID 167582574) is N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene.
What is the SMILES notation for N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene?
The canonical SMILES for N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene is C.C.C.C.C.C.C.C.CC(C)(C)C(C)(C)c1ccccc1.CCC.CCC(C)(C)C(C)(C)C.CCNC(=O)C(C)(C)C(C)(C)C.CCOC(=O)C(C)(C)C(C)(C)C.
What is the InChIKey of N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene?
The InChIKey is HJILEAZGDFLUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20.C10H21NO.C10H20O2.C9H20.C3H8.8CH4/c1-12(2,3)13(4,5)11-9-7-6-8-10-11;1-7-11-8(12)10(5,6)9(2,3)4;1-7-12-8(11)10(5,6)9(2,3)4;1-7-9(5,6)8(2,3)4;1-3-2;;;;;;;;/h6-10H,1-5H3;7H2,1-6H3,(H,11,12);7H2,1-6H3;7H2,1-6H3;3H2,1-2H3;8*1H4.
What are the key properties of N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene?
N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene has a molecular weight of 820.56 g/mol, XLogP of 18.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,3,3-tetramethylbutanamide;ethyl 2,2,3,3-tetramethylbutanoate;methane;propane;2,2,3,3-tetramethylpentane;2,3,3-trimethylbutan-2-ylbenzene is sourced from PubChem (CID 167582574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).