3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one

C11H18O — CID 46173325

IUPAC3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC1C(C)(C)C2=O
InChIInChI=1S/C11H18O/c1-10(2)6-7-5-8(10)11(3,4)9(7)12/h7-8H,5-6H2,1-4H3
InChIKeySGMAIFOCTCLBCB-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds

About 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one

3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one (PubChem CID 46173325) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one
PubChem CID46173325
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)CC2CC1C(C)(C)C2=O
InChIInChI=1S/C11H18O/c1-10(2)6-7-5-8(10)11(3,4)9(7)12/h7-8H,5-6H2,1-4H3
InChIKeySGMAIFOCTCLBCB-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one (CID 46173325) is 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one is CC1(C)CC2CC1C(C)(C)C2=O.
What is the InChIKey of 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is SGMAIFOCTCLBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-10(2)6-7-5-8(10)11(3,4)9(7)12/h7-8H,5-6H2,1-4H3.
What are the key properties of 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one?
3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetramethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 46173325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).