2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane

C23H51NOS — CID 167547878

IUPAC2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane
SMILESCC(=O)NCCCCC(C)(C)C.CCC(C)(C)C.CSCCC(C)(C)C
InChIInChI=1S/C10H21NO.C7H16S.C6H14/c1-9(12)11-8-6-5-7-10(2,3)4;1-7(2,3)5-6-8-4;1-5-6(2,3)4/h5-8H2,1-4H3,(H,11,12);5-6H2,1-4H3;5H2,1-4H3
InChIKeyCAKIMFWQFHVBIL-UHFFFAOYSA-N
MW389.73 g/mol
LogP7.57
Rot. Bonds6

About 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane

2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane (PubChem CID 167547878) has the molecular formula C23H51NOS and a molecular weight of 389.73 g/mol. Its IUPAC name is 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane.

Molecular Properties

Compound Name2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane
PubChem CID167547878
Molecular FormulaC23H51NOS
Molecular Weight389.73 g/mol
Exact Mass389.37
IUPAC Name2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane
SMILESCC(=O)NCCCCC(C)(C)C.CCC(C)(C)C.CSCCC(C)(C)C
InChIInChI=1S/C10H21NO.C7H16S.C6H14/c1-9(12)11-8-6-5-7-10(2,3)4;1-7(2,3)5-6-8-4;1-5-6(2,3)4/h5-8H2,1-4H3,(H,11,12);5-6H2,1-4H3;5H2,1-4H3
InChIKeyCAKIMFWQFHVBIL-UHFFFAOYSA-N
XLogP7.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.73
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylsulfanylbutyl)acetamide
CID 115635829
N-(6-methyl-6-propylnonyl)acetamide
CID 138647362
N-(4-acetamidobutyl)-2-(hydroxymethyl)-2-methylbutanamide
CID 138744699
1-(6,6-dimethylheptyl)-3-pentylurea
CID 143912834
N-(5,5-dimethylhexyl)-4,4-dimethylpentanamide
CID 59197749
N-(5,5-dimethylhexyl)-6,6-dimethylheptanamide
CID 155613162
2-(aminomethyl)-2-ethyl-N-(4-methylsulfanylbutyl)butanamide
CID 115760384
N-[4-(tert-butylamino)butyl]acetamide
CID 139573721
N-(3-acetamidopropyl)acetamide
CID 5147555
N-nonadecylacetamide
CID 54574805
N-pentadecylacetamide
CID 12009452
N-hexylacetamide
CID 24129

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane?
The IUPAC name of 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane (CID 167547878) is 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane.
What is the SMILES notation for 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane?
The canonical SMILES for 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane is CC(=O)NCCCCC(C)(C)C.CCC(C)(C)C.CSCCC(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane?
The InChIKey is CAKIMFWQFHVBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO.C7H16S.C6H14/c1-9(12)11-8-6-5-7-10(2,3)4;1-7(2,3)5-6-8-4;1-5-6(2,3)4/h5-8H2,1-4H3,(H,11,12);5-6H2,1-4H3;5H2,1-4H3.
What are the key properties of 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane?
2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane has a molecular weight of 389.73 g/mol, XLogP of 7.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;N-(5,5-dimethylhexyl)acetamide;3,3-dimethyl-1-methylsulfanylbutane is sourced from PubChem (CID 167547878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).