2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane

C42H96O4S — CID 159693958

IUPAC2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane
SMILESCC(C)COCC(C)C.CC(C)COCC(C)OCC(C)C.CCC(C)C.CCCC(C)C.CCCOCCC.CCCSCCC
InChIInChI=1S/C11H24O2.C8H18O.C6H14O.C6H14S.C6H14.C5H12/c1-9(2)6-12-8-11(5)13-7-10(3)4;1-7(2)5-9-6-8(3)4;2*1-3-5-7-6-4-2;1-4-5-6(2)3;1-4-5(2)3/h9-11H,6-8H2,1-5H3;7-8H,5-6H2,1-4H3;2*3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyMWTMGKGQAZYWPX-UHFFFAOYSA-N
MW697.29 g/mol
LogP13.89
Rot. Bonds22

About 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane

2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane (PubChem CID 159693958) has the molecular formula C42H96O4S and a molecular weight of 697.29 g/mol. Its IUPAC name is 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane.

Molecular Properties

Compound Name2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane
PubChem CID159693958
Molecular FormulaC42H96O4S
Molecular Weight697.29 g/mol
Exact Mass696.70
IUPAC Name2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane
SMILESCC(C)COCC(C)C.CC(C)COCC(C)OCC(C)C.CCC(C)C.CCCC(C)C.CCCOCCC.CCCSCCC
InChIInChI=1S/C11H24O2.C8H18O.C6H14O.C6H14S.C6H14.C5H12/c1-9(2)6-12-8-11(5)13-7-10(3)4;1-7(2)5-9-6-8(3)4;2*1-3-5-7-6-4-2;1-4-5-6(2)3;1-4-5(2)3/h9-11H,6-8H2,1-5H3;7-8H,5-6H2,1-4H3;2*3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3
InChIKeyMWTMGKGQAZYWPX-UHFFFAOYSA-N
XLogP13.89
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.29
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;propane
CID 162007152
methane;tetrakis(3-methyl-1-propoxybutane);3-methyl-1-propylsulfanylbutane
CID 160595210
2-methyl-1-[1-[2-[2-(2-methylpropoxy)propoxy]ethoxy]propan-2-yloxy]propane
CID 58121620
1-ethoxy-2-methylpropane;1-propoxypropane
CID 174535854
1-[1-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propan-2-yloxy]propan-2-yloxy]-2-methylpropane
CID 118672569
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
2-methoxy-1-(2-propoxypropoxy)propane
CID 174155722
2-(1-propoxypropan-2-yloxy)ethanol
CID 59676189
1-(1-propoxypropan-2-yloxy)pentane
CID 154093458
1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]hexane
CID 57074955
2-methylpentane
CID 7892
2-[2-(2-propan-2-yloxyethoxy)ethoxy]propane;1-[2-(2-propoxyethoxy)ethoxy]propane
CID 162194347

Frequently Asked Questions

What is the IUPAC name of 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane?
The IUPAC name of 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane (CID 159693958) is 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane.
What is the SMILES notation for 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane?
The canonical SMILES for 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane is CC(C)COCC(C)C.CC(C)COCC(C)OCC(C)C.CCC(C)C.CCCC(C)C.CCCOCCC.CCCSCCC.
What is the InChIKey of 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane?
The InChIKey is MWTMGKGQAZYWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O2.C8H18O.C6H14O.C6H14S.C6H14.C5H12/c1-9(2)6-12-8-11(5)13-7-10(3)4;1-7(2)5-9-6-8(3)4;2*1-3-5-7-6-4-2;1-4-5-6(2)3;1-4-5(2)3/h9-11H,6-8H2,1-5H3;7-8H,5-6H2,1-4H3;2*3-6H2,1-2H3;6H,4-5H2,1-3H3;5H,4H2,1-3H3.
What are the key properties of 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane?
2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane has a molecular weight of 697.29 g/mol, XLogP of 13.89, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane;2-methyl-1-(2-methylpropoxy)propane;2-methyl-1-[2-(2-methylpropoxy)propoxy]propane;2-methylpentane;1-propoxypropane;1-propylsulfanylpropane is sourced from PubChem (CID 159693958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).