5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one

C10H14O — CID 86064761

IUPAC5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C(C)C2CCC1CC2=O
InChIInChI=1S/C10H14O/c1-6-7(2)9-4-3-8(6)5-10(9)11/h8-9H,3-5H2,1-2H3
InChIKeyOMFLJEBMFYGBTP-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.32
Rot. Bonds

About 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one

5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one (PubChem CID 86064761) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one.

Molecular Properties

Compound Name5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
PubChem CID86064761
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one
SMILESCC1=C(C)C2CCC1CC2=O
InChIInChI=1S/C10H14O/c1-6-7(2)9-4-3-8(6)5-10(9)11/h8-9H,3-5H2,1-2H3
InChIKeyOMFLJEBMFYGBTP-UHFFFAOYSA-N
XLogP2.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The IUPAC name of 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one (CID 86064761) is 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one.
What is the SMILES notation for 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The canonical SMILES for 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one is CC1=C(C)C2CCC1CC2=O.
What is the InChIKey of 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one?
The InChIKey is OMFLJEBMFYGBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-6-7(2)9-4-3-8(6)5-10(9)11/h8-9H,3-5H2,1-2H3.
What are the key properties of 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one?
5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one has a molecular weight of 150.22 g/mol, XLogP of 2.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethylbicyclo[2.2.2]oct-5-en-2-one is sourced from PubChem (CID 86064761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).