3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one

C11H18O — CID 164833317

IUPAC3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)C1(C)C(=O)C2CCC1C2
InChIInChI=1S/C11H18O/c1-7(2)11(3)9-5-4-8(6-9)10(11)12/h7-9H,4-6H2,1-3H3
InChIKeyLSEIWALSOWKLIH-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.65
Rot. Bonds1

About 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one

3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one (PubChem CID 164833317) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
PubChem CID164833317
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one
SMILESCC(C)C1(C)C(=O)C2CCC1C2
InChIInChI=1S/C11H18O/c1-7(2)11(3)9-5-4-8(6-9)10(11)12/h7-9H,4-6H2,1-3H3
InChIKeyLSEIWALSOWKLIH-UHFFFAOYSA-N
XLogP2.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
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-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one (CID 164833317) is 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one is CC(C)C1(C)C(=O)C2CCC1C2.
What is the InChIKey of 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one?
The InChIKey is LSEIWALSOWKLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-7(2)11(3)9-5-4-8(6-9)10(11)12/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one?
3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-propan-2-ylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 164833317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).