(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

C9H14O — CID 98049650

IUPAC(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyZYPYEBYNXWUCEA-RNFRBKRXSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one

(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 98049650) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID98049650
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1
InChIKeyZYPYEBYNXWUCEA-RNFRBKRXSA-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 (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one (CID 98049650) is (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@@H]2CC[C@@H]1C2.
What is the InChIKey of (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is ZYPYEBYNXWUCEA-RNFRBKRXSA-N. The full InChI is InChI=1S/C9H14O/c1-9(2)7-4-3-6(5-7)8(9)10/h6-7H,3-5H2,1-2H3/t6-,7-/m1/s1.
What are the key properties of (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R)-3,3-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 (1R,4R)-3,3-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 98049650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).