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

C11H22O3 — CID 162191705

IUPAC3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
SMILESCC(=O)C(C)(C)C.CC(C)(C)C(=O)O
InChIInChI=1S/C6H12O.C5H10O2/c1-5(7)6(2,3)4;1-5(2,3)4(6)7/h1-4H3;1-3H3,(H,6,7)
InChIKeyZQJWIZUQYYEIPA-UHFFFAOYSA-N
MW202.29 g/mol
LogP2.74
Rot. Bonds

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

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid (PubChem CID 162191705) has the molecular formula C11H22O3 and a molecular weight of 202.29 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
PubChem CID162191705
Molecular FormulaC11H22O3
Molecular Weight202.29 g/mol
Exact Mass202.16
IUPAC Name3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid
SMILESCC(=O)C(C)(C)C.CC(C)(C)C(=O)O
InChIInChI=1S/C6H12O.C5H10O2/c1-5(7)6(2,3)4;1-5(2,3)4(6)7/h1-4H3;1-3H3,(H,6,7)
InChIKeyZQJWIZUQYYEIPA-UHFFFAOYSA-N
XLogP2.74
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.29
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid;methane
CID 159044795
2,2-dimethylpropanoic acid
CID 87781698
2,2-dimethylpropanoic acid;lanthanum
CID 160817860
tetrakis(2,2-dimethylpropanoic acid);molybdenum
CID 171378141
2,2-dimethylpropanoic acid;rhenium;chloride
CID 25015528
magnesium;2,2-dimethylpropanoic acid;hydride
CID 173170298
acetic acid;2,2-dimethylpropanoate;2,2-dimethylpropanoic acid;ethane;methane;molecular hydrogen
CID 157365000
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?
The IUPAC name of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid (CID 162191705) is 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid?
The canonical SMILES for 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid is 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?
The InChIKey is ZQJWIZUQYYEIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H10O2/c1-5(7)6(2,3)4;1-5(2,3)4(6)7/h1-4H3;1-3H3,(H,6,7).
What are the key properties of 3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid?
3,3-dimethylbutan-2-one;2,2-dimethylpropanoic acid has a molecular weight of 202.29 g/mol, XLogP of 2.74, 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 is sourced from PubChem (CID 162191705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).