1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone

C9H12O2 — CID 11159413

IUPAC1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESCC(=O)C12CC(C(C)=O)(C1)C2
InChIInChI=1S/C9H12O2/c1-6(10)8-3-9(4-8,5-8)7(2)11/h3-5H2,1-2H3
InChIKeyVBZKYGFCGJCPCT-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.33
Rot. Bonds2

About 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone

1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone (PubChem CID 11159413) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone.

Molecular Properties

Compound Name1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
PubChem CID11159413
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone
SMILESCC(=O)C12CC(C(C)=O)(C1)C2
InChIInChI=1S/C9H12O2/c1-6(10)8-3-9(4-8,5-8)7(2)11/h3-5H2,1-2H3
InChIKeyVBZKYGFCGJCPCT-UHFFFAOYSA-N
XLogP1.33
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

7-acetyladamantane-1,3,5-tricarboxylic acid
CID 18323311
1-(4-acetyl-1-bicyclo[2.2.2]octanyl)ethanone
CID 13227637
1-(3-propan-2-yl-1-bicyclo[1.1.1]pentanyl)ethanone
CID 167326775
(5R,7R)-3-acetyladamantane-1-carboxylic acid
CID 98051477
3-acetylbicyclo[1.1.1]pentane-1-carbonyl chloride;3-acetyl-N-methoxy-N-methylbicyclo[1.1.1]pentane-1-carboxamide
CID 158630656
Silane-acetone
CID 18680436
1-(1-azabicyclo[2.2.1]heptan-4-yl)ethanone
CID 10678310
1-[3-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
CID 161078279
1-[3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[1.1.1]pentanyl]ethanone
CID 158320938
1-(5-methyl-3-oxabicyclo[3.2.1]octan-1-yl)ethanone
CID 130027961
1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate
CID 132587337
1-[4-(2,2-dimethylpropanoyl)-1-bicyclo[2.2.1]heptanyl]-2,2-dimethylpropan-1-one
CID 129041054

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone?
The IUPAC name of 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone (CID 11159413) is 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone.
What is the SMILES notation for 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone?
The canonical SMILES for 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone is CC(=O)C12CC(C(C)=O)(C1)C2.
What is the InChIKey of 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone?
The InChIKey is VBZKYGFCGJCPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-6(10)8-3-9(4-8,5-8)7(2)11/h3-5H2,1-2H3.
What are the key properties of 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone?
1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone has a molecular weight of 152.19 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetyl-1-bicyclo[1.1.1]pentanyl)ethanone is sourced from PubChem (CID 11159413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).