cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one

C11H18O2 — CID 142378260

IUPACcis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O
InChIInChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGOWHAVRXWUOZHY-ONGXEEELSA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds2

About cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one

cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one (PubChem CID 142378260) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
PubChem CID142378260
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namecis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one
SMILESCC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O
InChIInChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1
InChIKeyGOWHAVRXWUOZHY-ONGXEEELSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one 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

1-[(1R,2S)-2-ethyl-1-methylcyclopropyl]ethanone
CID 89117681
cis-(1S,2S)-2-methoxy-1-methyl-4-oxocyclohexane-1-carboxylic acid
CID 118663309
3-(methoxymethyl)-4,4-dimethylcyclohexan-1-one
CID 165496997
(7a-methyl-5-oxo-2,3,3a,4,6,7-hexahydro-1H-inden-1-yl)methyl acetate
CID 13062720
4,4-dimethyl-3-(nitromethyl)cyclohexan-1-one
CID 13166107
(10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 11522322
(9R,10S,13R,17S)-17-ethyl-10,13-dimethyl-1,2,4,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
CID 57066138
(5R,8R,9S,10S,13R,14S,17S)-17-ethyl-10,13-dimethyl-2,4,5,6,7,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,12-dione
CID 22296153
3-ethyl-2,2-dimethylcyclopentan-1-one
CID 89158762
2-[(6R,10S,13R,17R)-6-ethyl-10,13-dimethyl-3,7-dioxo-2,4,5,6,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl acetate
CID 138655064
1-[(3S,4R)-3,4-dimethyl-2,4,5,6,7,8,9,10-octahydro-1H-benzo[8]annulen-3-yl]ethanone
CID 11481728
2-amino-2-(2,2-dimethyl-5-oxocyclohexyl)acetamide
CID 165491011

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one (CID 142378260) is cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one is CC[C@H]1CC(=O)CC[C@@]1(C)C(C)=O.
What is the InChIKey of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
The InChIKey is GOWHAVRXWUOZHY-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-9-7-10(13)5-6-11(9,3)8(2)12/h9H,4-7H2,1-3H3/t9-,11-/m0/s1.
What are the key properties of cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one?
cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-4-acetyl-3-ethyl-4-methylcyclohexan-1-one is sourced from PubChem (CID 142378260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).