(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane

C12H22 — CID 58715430

IUPAC(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane
SMILESCC[C@@H]1CC[C@H]2CC[C@@H]1C2(C)C
InChIInChI=1S/C12H22/c1-4-9-5-6-10-7-8-11(9)12(10,2)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyCMOVEBVFAAKFOT-VWYCJHECSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds1

About (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane

(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane (PubChem CID 58715430) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane
PubChem CID58715430
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane
SMILESCC[C@@H]1CC[C@H]2CC[C@@H]1C2(C)C
InChIInChI=1S/C12H22/c1-4-9-5-6-10-7-8-11(9)12(10,2)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m1/s1
InChIKeyCMOVEBVFAAKFOT-VWYCJHECSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-ethyl-6,6-dimethylbicyclo[3.1.0]hexane
CID 123448381
trans-(1R,2R)-1,2-diethylcyclobutane
CID 59110889
[(1R,5R)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 59952674
[(2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanol
CID 140535687
[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methanamine
CID 12732836
[(1S,2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl-diethylborane
CID 11830577
N-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]ethanamine
CID 130840903
tris[[(1S,2S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]methyl]borane
CID 135048273
tris[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methyl]borane
CID 14106757
2-[(2R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]ethanol
CID 140535686
1-[(1S)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-N-methylmethanamine
CID 89377744
2-(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)ethyl-triethylazanium
CID 90645928

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane?
The IUPAC name of (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane (CID 58715430) is (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane.
What is the SMILES notation for (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane?
The canonical SMILES for (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane is CC[C@@H]1CC[C@H]2CC[C@@H]1C2(C)C.
What is the InChIKey of (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane?
The InChIKey is CMOVEBVFAAKFOT-VWYCJHECSA-N. The full InChI is InChI=1S/C12H22/c1-4-9-5-6-10-7-8-11(9)12(10,2)3/h9-11H,4-8H2,1-3H3/t9-,10+,11+/m1/s1.
What are the key properties of (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane?
(1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane has a molecular weight of 166.31 g/mol, XLogP of 3.86, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S)-2-ethyl-8,8-dimethylbicyclo[3.2.1]octane is sourced from PubChem (CID 58715430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).