3,4-dimethylbicyclo[3.2.2]non-3-en-2-one

C11H16O — CID 171410862

IUPAC3,4-dimethylbicyclo[3.2.2]non-3-en-2-one
SMILESCC1=C(C)C2CCC(CC2)C1=O
InChIInChI=1S/C11H16O/c1-7-8(2)11(12)10-5-3-9(7)4-6-10/h9-10H,3-6H2,1-2H3
InChIKeyRUKPTRMSJHPBMA-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.71
Rot. Bonds

About 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one

3,4-dimethylbicyclo[3.2.2]non-3-en-2-one (PubChem CID 171410862) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one.

Molecular Properties

Compound Name3,4-dimethylbicyclo[3.2.2]non-3-en-2-one
PubChem CID171410862
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name3,4-dimethylbicyclo[3.2.2]non-3-en-2-one
SMILESCC1=C(C)C2CCC(CC2)C1=O
InChIInChI=1S/C11H16O/c1-7-8(2)11(12)10-5-3-9(7)4-6-10/h9-10H,3-6H2,1-2H3
InChIKeyRUKPTRMSJHPBMA-UHFFFAOYSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one?
The IUPAC name of 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one (CID 171410862) is 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one.
What is the SMILES notation for 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one?
The canonical SMILES for 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one is CC1=C(C)C2CCC(CC2)C1=O.
What is the InChIKey of 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one?
The InChIKey is RUKPTRMSJHPBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-7-8(2)11(12)10-5-3-9(7)4-6-10/h9-10H,3-6H2,1-2H3.
What are the key properties of 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one?
3,4-dimethylbicyclo[3.2.2]non-3-en-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylbicyclo[3.2.2]non-3-en-2-one is sourced from PubChem (CID 171410862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).