3,4-dimethylbicyclo[2.2.2]octane-2,6-dione

C10H14O2 — CID 130036327

IUPAC3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
SMILESCC1C(=O)C2CCC1(C)CC2=O
InChIInChI=1S/C10H14O2/c1-6-9(12)7-3-4-10(6,2)5-8(7)11/h6-7H,3-5H2,1-2H3
InChIKeyPVGSVYQGOZDBKG-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.58
Rot. Bonds

About 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione

3,4-dimethylbicyclo[2.2.2]octane-2,6-dione (PubChem CID 130036327) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione.

Molecular Properties

Compound Name3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
PubChem CID130036327
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3,4-dimethylbicyclo[2.2.2]octane-2,6-dione
SMILESCC1C(=O)C2CCC1(C)CC2=O
InChIInChI=1S/C10H14O2/c1-6-9(12)7-3-4-10(6,2)5-8(7)11/h6-7H,3-5H2,1-2H3
InChIKeyPVGSVYQGOZDBKG-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,4R)-1,3-dimethyl-5-oxobicyclo[2.2.2]octane-2-carboxylic acid
CID 99962200
4-hydroxybicyclo[2.2.2]octane-2,6-dione
CID 11665446
(1R,4R)-3,4,7,7-tetramethylbicyclo[2.2.1]heptan-2-one
CID 130754394
2,3,3-trimethylcyclopentan-1-one
CID 12842713
4-hydroxy-1,2-dimethylbicyclo[3.2.1]octan-6-one
CID 14357181
(1aR,3aS,7R,7aS,7bS)-1,1,3a,7-tetramethyl-1a,3,4,5,6,7,7a,7b-octahydrocyclopropa[a]naphthalen-2-one
CID 10987804
(1R,2S,6S)-1,2-dimethylbicyclo[4.2.0]octan-7-one
CID 10898883
2,5,5-trimethylthiolan-3-one
CID 58288946
(1S,4R,5S)-1,4-dimethylbicyclo[3.2.1]octan-3-one
CID 124563688
(3aS,6R,7aS)-6-chloro-3a-methyl-2,3,4,6,7,7a-hexahydro-1H-inden-5-one
CID 130933891
2,3,3,4,4-pentamethylcyclohexan-1-one
CID 130436364
1,8-dimethylbicyclo[2.2.2]octane-2,5-dione
CID 15113068

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione?
The IUPAC name of 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione (CID 130036327) is 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione.
What is the SMILES notation for 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione?
The canonical SMILES for 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione is CC1C(=O)C2CCC1(C)CC2=O.
What is the InChIKey of 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione?
The InChIKey is PVGSVYQGOZDBKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-9(12)7-3-4-10(6,2)5-8(7)11/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione?
3,4-dimethylbicyclo[2.2.2]octane-2,6-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 3,4-dimethylbicyclo[2.2.2]octane-2,6-dione is sourced from PubChem (CID 130036327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).