2,6-diethyl-1-methylbicyclo[3.1.1]heptane

C12H22 — CID 123140222

IUPAC2,6-diethyl-1-methylbicyclo[3.1.1]heptane
SMILESCCC1CCC2CC1(C)C2CC
InChIInChI=1S/C12H22/c1-4-10-7-6-9-8-12(10,3)11(9)5-2/h9-11H,4-8H2,1-3H3
InChIKeyDFVYNNIOCGOJKI-UHFFFAOYSA-N
MW166.31 g/mol
LogP3.86
Rot. Bonds2

About 2,6-diethyl-1-methylbicyclo[3.1.1]heptane

2,6-diethyl-1-methylbicyclo[3.1.1]heptane (PubChem CID 123140222) has the molecular formula C12H22 and a molecular weight of 166.31 g/mol. Its IUPAC name is 2,6-diethyl-1-methylbicyclo[3.1.1]heptane.

Molecular Properties

Compound Name2,6-diethyl-1-methylbicyclo[3.1.1]heptane
PubChem CID123140222
Molecular FormulaC12H22
Molecular Weight166.31 g/mol
Exact Mass166.17
IUPAC Name2,6-diethyl-1-methylbicyclo[3.1.1]heptane
SMILESCCC1CCC2CC1(C)C2CC
InChIInChI=1S/C12H22/c1-4-10-7-6-9-8-12(10,3)11(9)5-2/h9-11H,4-8H2,1-3H3
InChIKeyDFVYNNIOCGOJKI-UHFFFAOYSA-N
XLogP3.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
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

Analyze 2,6-diethyl-1-methylbicyclo[3.1.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2,2-dimethylbicyclo[4.2.0]octane
CID 123145636
2-ethyl-1,5-dimethylbicyclo[2.1.1]hexane
CID 123709133
2-ethyl-1-methylbicyclo[3.1.1]heptane
CID 147397707
2,5-diethyl-1,1-difluorocyclopentane
CID 20771103
4-ethyl-3,3-dimethylcyclohexan-1-ol
CID 58534383
(5S,8R,9R,13R,14S,17S)-17-ethyl-3,3-dimethoxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 163574002
7-ethyl-1-methylbicyclo[2.2.1]heptane
CID 143617242
2-ethyl-3,3,6,6-tetramethyl-1,2,4,4a,5,7,8,8a-octahydronaphthalene
CID 134158825
2,3-diethyl-2-methylbicyclo[2.2.1]heptane
CID 58670456
(7aR)-1-ethyl-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 148971058
ethene;2-ethyl-1,1,5-trimethylcyclopentane
CID 142858344
2-(2-ethyl-1-methylcyclopropyl)-1,1,3-trimethylcyclopropane
CID 123601858

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-1-methylbicyclo[3.1.1]heptane?
The IUPAC name of 2,6-diethyl-1-methylbicyclo[3.1.1]heptane (CID 123140222) is 2,6-diethyl-1-methylbicyclo[3.1.1]heptane.
What is the SMILES notation for 2,6-diethyl-1-methylbicyclo[3.1.1]heptane?
The canonical SMILES for 2,6-diethyl-1-methylbicyclo[3.1.1]heptane is CCC1CCC2CC1(C)C2CC.
What is the InChIKey of 2,6-diethyl-1-methylbicyclo[3.1.1]heptane?
The InChIKey is DFVYNNIOCGOJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22/c1-4-10-7-6-9-8-12(10,3)11(9)5-2/h9-11H,4-8H2,1-3H3.
What are the key properties of 2,6-diethyl-1-methylbicyclo[3.1.1]heptane?
2,6-diethyl-1-methylbicyclo[3.1.1]heptane has a molecular weight of 166.31 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-1-methylbicyclo[3.1.1]heptane is sourced from PubChem (CID 123140222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).