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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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).