1,8-dimethylbicyclo[2.2.2]octane-2,5-dione

C10H14O2 — CID 15113068

IUPAC1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
SMILESCC1CC2(C)CC(=O)C1CC2=O
InChIInChI=1S/C10H14O2/c1-6-4-10(2)5-8(11)7(6)3-9(10)12/h6-7H,3-5H2,1-2H3
InChIKeyIMFFRTSIAREETN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds

About 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione

1,8-dimethylbicyclo[2.2.2]octane-2,5-dione (PubChem CID 15113068) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione.

Molecular Properties

Compound Name1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
PubChem CID15113068
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
SMILESCC1CC2(C)CC(=O)C1CC2=O
InChIInChI=1S/C10H14O2/c1-6-4-10(2)5-8(11)7(6)3-9(10)12/h6-7H,3-5H2,1-2H3
InChIKeyIMFFRTSIAREETN-UHFFFAOYSA-N
XLogP1.58
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R)-1,5-dimethylbicyclo[2.2.2]octan-2-one
CID 130834339
4,4,6-trimethylbicyclo[3.2.0]heptan-2-one
CID 130037421
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
1,4-dimethyl-8-methylidenebicyclo[3.2.1]octan-2-one
CID 14706860
(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
CID 124563688
(3aR,6R,6aS)-3,3,6-trimethyl-2,3a,4,5,6,6a-hexahydropentalen-1-one
CID 12658230
(3aR,4R,6S,7aS)-4-hydroxy-3,3,6-trimethyl-3a,4,5,6,7,7a-hexahydro-2H-inden-1-one
CID 10559805
(5R,8R)-5,8-dimethyl-2-oxabicyclo[3.3.1]nonan-4-one
CID 162503885
1,3,3,4-tetramethyl-2,6,7,7a-tetrahydro-1H-inden-5-one
CID 71389537
(1S,6R)-1-methylbicyclo[4.2.0]octane-2,5-dione
CID 130906162
2,3-dimethyltricyclo[3.2.2.02,4]nonan-6-one
CID 59412251
3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
CID 130036327

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione?
The IUPAC name of 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione (CID 15113068) is 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione.
What is the SMILES notation for 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione?
The canonical SMILES for 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione is CC1CC2(C)CC(=O)C1CC2=O.
What is the InChIKey of 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione?
The InChIKey is IMFFRTSIAREETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-4-10(2)5-8(11)7(6)3-9(10)12/h6-7H,3-5H2,1-2H3.
What are the key properties of 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione?
1,8-dimethylbicyclo[2.2.2]octane-2,5-dione has a molecular weight of 166.22 g/mol, XLogP of 1.58, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethylbicyclo[2.2.2]octane-2,5-dione is sourced from PubChem (CID 15113068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).