(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

C9H14O — CID 58065052

IUPAC(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)C2CCC(=O)[C@H]1C2
InChIInChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyXZFDKWMYCUEKSS-COBSHVIPSA-N
MW138.21 g/mol
LogP2.01
Rot. Bonds

About (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one

(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (PubChem CID 58065052) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.

Molecular Properties

Compound Name(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
PubChem CID58065052
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name(1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one
SMILESCC1(C)C2CCC(=O)[C@H]1C2
InChIInChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1
InChIKeyXZFDKWMYCUEKSS-COBSHVIPSA-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

Analyze (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one with MolForge

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Related Compounds

(1R,5S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one;[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]oxy-trimethylsilane
CID 158558064
(6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene)methanone
CID 123486756
(1S,3Z,7R)-4,11,11-trimethylbicyclo[5.3.1]undec-3-en-8-one
CID 10998207
(1R,5R)-2-(dideuterio(113C)methylidene)-6,6-dimethylbicyclo[3.1.1]heptane
CID 169445693
(E)-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanylidene]hydrazine
CID 90476379
7,7-dimethyl-2-oxabicyclo[4.1.1]octan-3-one
CID 71343638
6,6-dimethylbicyclo[3.1.1]heptane-2,4-dione
CID 58586460
6,6-dimethylbicyclo[3.1.0]hexan-2-one
CID 12740328
(5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptane;ethane;2-methylprop-2-enal
CID 144949863
3,8,8-trimethylbicyclo[5.1.0]octan-4-one
CID 165074631
(1R,3R,5R)-3-hydroxy-6,6-dimethylbicyclo[3.1.1]heptan-2-one
CID 51346405
(1R,5R)-6,6-dimethylbicyclo[3.1.1]heptane
CID 91146278

Frequently Asked Questions

What is the IUPAC name of (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The IUPAC name of (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one (CID 58065052) is (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one.
What is the SMILES notation for (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The canonical SMILES for (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is CC1(C)C2CCC(=O)[C@H]1C2.
What is the InChIKey of (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
The InChIKey is XZFDKWMYCUEKSS-COBSHVIPSA-N. The full InChI is InChI=1S/C9H14O/c1-9(2)6-3-4-8(10)7(9)5-6/h6-7H,3-5H2,1-2H3/t6?,7-/m1/s1.
What are the key properties of (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one?
(1S)-6,6-dimethylbicyclo[3.1.1]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 (1S)-6,6-dimethylbicyclo[3.1.1]heptan-2-one is sourced from PubChem (CID 58065052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).