7,7-dimethylbicyclo[2.2.1]heptan-2-one

C9H14O — CID 550030

IUPAC7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1C(=O)C2
InChIInChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3
InChIKeyDOCLMTQMWGMALI-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About 7,7-dimethylbicyclo[2.2.1]heptan-2-one

7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 550030) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID550030
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C2CCC1C(=O)C2
InChIInChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3
InChIKeyDOCLMTQMWGMALI-UHFFFAOYSA-N
XLogP2.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of 7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 550030) is 7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for 7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for 7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C2CCC1C(=O)C2.
What is the InChIKey of 7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is DOCLMTQMWGMALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-9(2)6-3-4-7(9)8(10)5-6/h6-7H,3-5H2,1-2H3.
What are the key properties of 7,7-dimethylbicyclo[2.2.1]heptan-2-one?
7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 138.21 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 550030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).