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

C11H18O — CID 130991578

IUPAC(1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@]1(C)C2
InChIInChI=1S/C11H18O/c1-9(2)8(12)10(3)5-6-11(9,4)7-10/h5-7H2,1-4H3/t10-,11+/m0/s1
InChIKeyPLIIZFFFSSESDX-WDEREUQCSA-N
MW166.26 g/mol
LogP2.79
Rot. Bonds

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

(1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one (PubChem CID 130991578) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one
PubChem CID130991578
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@]1(C)C2
InChIInChI=1S/C11H18O/c1-9(2)8(12)10(3)5-6-11(9,4)7-10/h5-7H2,1-4H3/t10-,11+/m0/s1
InChIKeyPLIIZFFFSSESDX-WDEREUQCSA-N
XLogP2.79
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 ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one (CID 130991578) is (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@@]2(C)CC[C@]1(C)C2.
What is the InChIKey of (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is PLIIZFFFSSESDX-WDEREUQCSA-N. The full InChI is InChI=1S/C11H18O/c1-9(2)8(12)10(3)5-6-11(9,4)7-10/h5-7H2,1-4H3/t10-,11+/m0/s1.
What are the key properties of (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 166.26 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,3,3,4-tetramethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 130991578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).