2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone

C17H28O — CID 114975460

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)CC2CC3CCC2C3)CC1C
InChIInChI=1S/C17H28O/c1-11-3-5-15(7-12(11)2)17(18)10-16-9-13-4-6-14(16)8-13/h11-16H,3-10H2,1-2H3
InChIKeyMWHCVHBQJMXCNC-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.45
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone (PubChem CID 114975460) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone
PubChem CID114975460
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone
SMILESCC1CCC(C(=O)CC2CC3CCC2C3)CC1C
InChIInChI=1S/C17H28O/c1-11-3-5-15(7-12(11)2)17(18)10-16-9-13-4-6-14(16)8-13/h11-16H,3-10H2,1-2H3
InChIKeyMWHCVHBQJMXCNC-UHFFFAOYSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone 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

2-cyclobutyl-1-(3,4-dimethylcyclohexyl)ethanone
CID 103167882
2-[(1S,4R)-2-bicyclo[2.2.1]heptanyl]acetic acid
CID 11457802
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
2-(2-bicyclo[2.2.1]heptanyl)-N,N-dimethylacetamide
CID 42910279
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]cyclopentane-1-carboxylic acid
CID 66031304
1-(4-amino-3-methylpiperidin-1-yl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 79867611
1-(2-aminocyclopentyl)-2-(2-bicyclo[2.2.1]heptanyl)ethanone
CID 116580084
2-(2-bicyclo[2.2.1]heptanyl)-1-(1,4-dimethylpiperazin-2-yl)ethanone
CID 79658810
ethyl 2-[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 10655027
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339
2-(2-bicyclo[2.2.1]heptanyl)-1-(thian-2-yl)ethanone
CID 80596174

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone (CID 114975460) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone is CC1CCC(C(=O)CC2CC3CCC2C3)CC1C.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone?
The InChIKey is MWHCVHBQJMXCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O/c1-11-3-5-15(7-12(11)2)17(18)10-16-9-13-4-6-14(16)8-13/h11-16H,3-10H2,1-2H3.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone has a molecular weight of 248.41 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(3,4-dimethylcyclohexyl)ethanone is sourced from PubChem (CID 114975460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).