6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one

C12H18O2 — CID 548930

IUPAC6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
SMILESCC(=O)C1CC2CCC1C(=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,2)3/h8-10H,4-6H2,1-3H3
InChIKeyNYSVMCVXAUSFFS-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.22
Rot. Bonds1

About 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one

6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one (PubChem CID 548930) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
PubChem CID548930
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one
SMILESCC(=O)C1CC2CCC1C(=O)C2(C)C
InChIInChI=1S/C12H18O2/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,2)3/h8-10H,4-6H2,1-3H3
InChIKeyNYSVMCVXAUSFFS-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98049650
6-chloro-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 550287
(1R,6S)-8,8-dimethylbicyclo[4.2.0]octan-7-one
CID 51357758
1-(7-butan-2-ylidene-2-bicyclo[2.2.1]heptanyl)ethanone
CID 24942379
1-[(1R,2S,5R)-2,5-diphenylcyclohexyl]ethanone
CID 13397264
1-[(1S,2R)-2-acetyl-4,4-dimethylcyclopentyl]ethanone
CID 164669308
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
1-[(1S,3S,6R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]ethanone
CID 154497426
(2E)-2-[(1S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 50937784
(2E)-2-[(1S,4R)-3,3-dimethyl-2-bicyclo[2.2.1]heptanylidene]acetate
CID 7324932
1,1,4-trimethyl-2a,3,4,8b-tetrahydrocyclobuta[a]naphthalen-2-one
CID 115420993
trans-(1S,2S)-2-acetylcyclobutane-1-carboxamide
CID 55290686

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one?
The IUPAC name of 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one (CID 548930) is 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one is CC(=O)C1CC2CCC1C(=O)C2(C)C.
What is the InChIKey of 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one?
The InChIKey is NYSVMCVXAUSFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-7(13)10-6-8-4-5-9(10)11(14)12(8,2)3/h8-10H,4-6H2,1-3H3.
What are the key properties of 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one?
6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one has a molecular weight of 194.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3,3-dimethylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 548930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).