3,3-dimethylbutan-2-one;2-methylbutane

C11H24O — CID 91459434

IUPAC3,3-dimethylbutan-2-one;2-methylbutane
SMILESCC(=O)C(C)(C)C.CCC(C)C
InChIInChI=1S/C6H12O.C5H12/c1-5(7)6(2,3)4;1-4-5(2)3/h1-4H3;5H,4H2,1-3H3
InChIKeyIHPKAONOSSFZJX-UHFFFAOYSA-N
MW172.31 g/mol
LogP3.67
Rot. Bonds1

About 3,3-dimethylbutan-2-one;2-methylbutane

3,3-dimethylbutan-2-one;2-methylbutane (PubChem CID 91459434) has the molecular formula C11H24O and a molecular weight of 172.31 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-one;2-methylbutane.

Molecular Properties

Compound Name3,3-dimethylbutan-2-one;2-methylbutane
PubChem CID91459434
Molecular FormulaC11H24O
Molecular Weight172.31 g/mol
Exact Mass172.18
IUPAC Name3,3-dimethylbutan-2-one;2-methylbutane
SMILESCC(=O)C(C)(C)C.CCC(C)C
InChIInChI=1S/C6H12O.C5H12/c1-5(7)6(2,3)4;1-4-5(2)3/h1-4H3;5H,4H2,1-3H3
InChIKeyIHPKAONOSSFZJX-UHFFFAOYSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.31
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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tris(carbonofluoridic acid);2-methylbutane
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3,3,5-trimethylhexan-2-one
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2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
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CID 144735709
hydroxylamine;2-methylbutane
CID 175063986
(3R,4R)-3-ethyl-4-hydroxy-3-methylpentan-2-one
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3,3,6-trimethylheptan-2-one
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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-one;2-methylbutane?
The IUPAC name of 3,3-dimethylbutan-2-one;2-methylbutane (CID 91459434) is 3,3-dimethylbutan-2-one;2-methylbutane.
What is the SMILES notation for 3,3-dimethylbutan-2-one;2-methylbutane?
The canonical SMILES for 3,3-dimethylbutan-2-one;2-methylbutane is CC(=O)C(C)(C)C.CCC(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-one;2-methylbutane?
The InChIKey is IHPKAONOSSFZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O.C5H12/c1-5(7)6(2,3)4;1-4-5(2)3/h1-4H3;5H,4H2,1-3H3.
What are the key properties of 3,3-dimethylbutan-2-one;2-methylbutane?
3,3-dimethylbutan-2-one;2-methylbutane has a molecular weight of 172.31 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-one;2-methylbutane is sourced from PubChem (CID 91459434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).