2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane

C23H50O4S — CID 167556913

IUPAC2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane
SMILESCC(C)(C)C.CC(C)S(=O)(=O)C1CC1.CCC(C)(C)C.COC(=O)C(C)(C)C
InChIInChI=1S/C6H12O2S.C6H12O2.C6H14.C5H12/c1-5(2)9(7,8)6-3-4-6;1-6(2,3)5(7)8-4;1-5-6(2,3)4;1-5(2,3)4/h5-6H,3-4H2,1-2H3;1-4H3;5H2,1-4H3;1-4H3
InChIKeyDCYXYZPHLOQMHJ-UHFFFAOYSA-N
MW422.72 g/mol
LogP6.67
Rot. Bonds2

About 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane

2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane (PubChem CID 167556913) has the molecular formula C23H50O4S and a molecular weight of 422.72 g/mol. Its IUPAC name is 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane.

Molecular Properties

Compound Name2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane
PubChem CID167556913
Molecular FormulaC23H50O4S
Molecular Weight422.72 g/mol
Exact Mass422.34
IUPAC Name2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane
SMILESCC(C)(C)C.CC(C)S(=O)(=O)C1CC1.CCC(C)(C)C.COC(=O)C(C)(C)C
InChIInChI=1S/C6H12O2S.C6H12O2.C6H14.C5H12/c1-5(2)9(7,8)6-3-4-6;1-6(2,3)5(7)8-4;1-5-6(2,3)4;1-5(2,3)4/h5-6H,3-4H2,1-2H3;1-4H3;5H2,1-4H3;1-4H3
InChIKeyDCYXYZPHLOQMHJ-UHFFFAOYSA-N
XLogP6.67
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.72
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane?
The IUPAC name of 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane (CID 167556913) is 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane.
What is the SMILES notation for 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane?
The canonical SMILES for 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane is CC(C)(C)C.CC(C)S(=O)(=O)C1CC1.CCC(C)(C)C.COC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane?
The InChIKey is DCYXYZPHLOQMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O2S.C6H12O2.C6H14.C5H12/c1-5(2)9(7,8)6-3-4-6;1-6(2,3)5(7)8-4;1-5-6(2,3)4;1-5(2,3)4/h5-6H,3-4H2,1-2H3;1-4H3;5H2,1-4H3;1-4H3.
What are the key properties of 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane?
2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane has a molecular weight of 422.72 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylbutane;2,2-dimethylpropane;methyl 2,2-dimethylpropanoate;propan-2-ylsulfonylcyclopropane is sourced from PubChem (CID 167556913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).