2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one

C13H20O2 — CID 537715

IUPAC2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one
SMILESCC(C)C(=O)C12CC(C(=O)C(C)C)(C1)C2
InChIInChI=1S/C13H20O2/c1-8(2)10(14)12-5-13(6-12,7-12)11(15)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyLYJJXQFEFSRIKL-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.61
Rot. Bonds4

About 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one

2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one (PubChem CID 537715) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one
PubChem CID537715
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one
SMILESCC(C)C(=O)C12CC(C(=O)C(C)C)(C1)C2
InChIInChI=1S/C13H20O2/c1-8(2)10(14)12-5-13(6-12,7-12)11(15)9(3)4/h8-9H,5-7H2,1-4H3
InChIKeyLYJJXQFEFSRIKL-UHFFFAOYSA-N
XLogP2.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one?
The IUPAC name of 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one (CID 537715) is 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one is CC(C)C(=O)C12CC(C(=O)C(C)C)(C1)C2.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one?
The InChIKey is LYJJXQFEFSRIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-8(2)10(14)12-5-13(6-12,7-12)11(15)9(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one?
2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one has a molecular weight of 208.30 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropanoyl)-1-bicyclo[1.1.1]pentanyl]propan-1-one is sourced from PubChem (CID 537715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).