(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one

C14H24O — CID 10867520

IUPAC(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESCC(C)(C)CC1C(=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H24O/c1-13(2,3)8-10-11-6-9(7-12(10)15)14(11,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m1/s1
InChIKeyZQWFUTGRYHZKRQ-FBKFWFMHSA-N
MW208.34 g/mol
LogP3.67
Rot. Bonds1

About (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one

(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one (PubChem CID 10867520) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one.

Molecular Properties

Compound Name(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
PubChem CID10867520
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one
SMILESCC(C)(C)CC1C(=O)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C14H24O/c1-13(2,3)8-10-11-6-9(7-12(10)15)14(11,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m1/s1
InChIKeyZQWFUTGRYHZKRQ-FBKFWFMHSA-N
XLogP3.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one?
The IUPAC name of (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one (CID 10867520) is (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one.
What is the SMILES notation for (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one?
The canonical SMILES for (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one is CC(C)(C)CC1C(=O)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one?
The InChIKey is ZQWFUTGRYHZKRQ-FBKFWFMHSA-N. The full InChI is InChI=1S/C14H24O/c1-13(2,3)8-10-11-6-9(7-12(10)15)14(11,4)5/h9-11H,6-8H2,1-5H3/t9-,10?,11+/m1/s1.
What are the key properties of (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one?
(1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one has a molecular weight of 208.34 g/mol, XLogP of 3.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-2-(2,2-dimethylpropyl)-6,6-dimethylbicyclo[3.1.1]heptan-3-one is sourced from PubChem (CID 10867520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).