3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane

C12H26O3 — CID 159044795

IUPAC3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
SMILESC.CC(=O)C(C)(C)C.CC(C)(C)C(=O)O
InChIInChI=1S/C6H12O.C5H10O2.CH4/c1-5(7)6(2,3)4;1-5(2,3)4(6)7;/h1-4H3;1-3H3,(H,6,7);1H4
InChIKeyJWNCDGHRSABQII-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.37
Rot. Bonds

About 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane (PubChem CID 159044795) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
PubChem CID159044795
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
SMILESC.CC(=O)C(C)(C)C.CC(C)(C)C(=O)O
InChIInChI=1S/C6H12O.C5H10O2.CH4/c1-5(7)6(2,3)4;1-5(2,3)4(6)7;/h1-4H3;1-3H3,(H,6,7);1H4
InChIKeyJWNCDGHRSABQII-UHFFFAOYSA-N
XLogP3.37
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
CID 162191705
2,2-dimethylpropanoic acid
CID 87781698
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
acetic acid;2,2-dimethylpropanoate;2,2-dimethylpropanoic acid;ethane;methane;molecular hydrogen
CID 157365000
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
CID 158035989
CID 158035989
2,2-dimethylpropanedioic acid;hydrochloride
CID 87713726
2,2-dimethylpropanedioic acid;silver
CID 174269885
2,2-dimethylpropanoic acid;prop-2-enoic acid
CID 88656753
3,3-diacetyl-2-hydroxy-2-methyl-4-oxopentanoic acid
CID 174259397

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane?
The IUPAC name of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane (CID 159044795) is 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane?
The canonical SMILES for 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane is C.CC(=O)C(C)(C)C.CC(C)(C)C(=O)O.
What is the InChIKey of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane?
The InChIKey is JWNCDGHRSABQII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H10O2.CH4/c1-5(7)6(2,3)4;1-5(2,3)4(6)7;/h1-4H3;1-3H3,(H,6,7);1H4.
What are the key properties of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane?
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane has a molecular weight of 218.34 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane is sourced from PubChem (CID 159044795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).