1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one

C16H26O2 — CID 138498592

IUPAC1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)C12CC(C(=O)C(C)(C)C)(C1)C2
InChIInChI=1S/C16H26O2/c1-7-14(5,6)12(18)16-8-15(9-16,10-16)11(17)13(2,3)4/h7-10H2,1-6H3
InChIKeyWPKJYZIJOGRQJV-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.78
Rot. Bonds4

About 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one

1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one (PubChem CID 138498592) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
PubChem CID138498592
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one
SMILESCCC(C)(C)C(=O)C12CC(C(=O)C(C)(C)C)(C1)C2
InChIInChI=1S/C16H26O2/c1-7-14(5,6)12(18)16-8-15(9-16,10-16)11(17)13(2,3)4/h7-10H2,1-6H3
InChIKeyWPKJYZIJOGRQJV-UHFFFAOYSA-N
XLogP3.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(3,5,7-trimethyl-1-adamantyl)butan-1-one
CID 20721983
1-[4-(2,2-dimethylpropanoyl)-1-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-one
CID 129041054
3-(2,2-dimethylbutanoyl)adamantane-1-carboxylic acid
CID 58363830
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
3,3,5,5-tetramethylheptan-4-one
CID 18520351
carbanide;2,2-dimethylbutanoic acid;yttrium
CID 58937622
methane;methyl 2,2-dimethylbutanoate
CID 161256043
3-ethyl-3,5,5-trimethylhexane-2,4-dione
CID 19371313
1-[3-(3,3-dimethyl-2-oxobutyl)-1-bicyclo[1.1.1]pentanyl]-3,3-dimethylbutan-2-one
CID 129041072
2,2-dimethylbutanoic acid;methane
CID 159782886
1-[4-(2,2-dimethylpropanoyl)cyclohexyl]-2,2-dimethylbutan-1-one
CID 146364197
(E)-5,5-dimethylhept-2-en-4-one
CID 88902655

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one?
The IUPAC name of 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one (CID 138498592) is 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one is CCC(C)(C)C(=O)C12CC(C(=O)C(C)(C)C)(C1)C2.
What is the InChIKey of 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one?
The InChIKey is WPKJYZIJOGRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-7-14(5,6)12(18)16-8-15(9-16,10-16)11(17)13(2,3)4/h7-10H2,1-6H3.
What are the key properties of 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one?
1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one has a molecular weight of 250.38 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,2-dimethylpropanoyl)-1-bicyclo[1.1.1]pentanyl]-2,2-dimethylbutan-1-one is sourced from PubChem (CID 138498592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).