4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one

C14H26O — CID 125485341

IUPAC4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one
SMILESCC[C@]1(C)CCC[C@@H](C)[C@@H]1CCC(C)=O
InChIInChI=1S/C14H26O/c1-5-14(4)10-6-7-11(2)13(14)9-8-12(3)15/h11,13H,5-10H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeyZMTRVOCZFDQNID-KWCYVHTRSA-N
MW210.36 g/mol
LogP4.21
Rot. Bonds4

About 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one

4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one (PubChem CID 125485341) has the molecular formula C14H26O and a molecular weight of 210.36 g/mol. Its IUPAC name is 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one.

Molecular Properties

Compound Name4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one
PubChem CID125485341
Molecular FormulaC14H26O
Molecular Weight210.36 g/mol
Exact Mass210.20
IUPAC Name4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one
SMILESCC[C@]1(C)CCC[C@@H](C)[C@@H]1CCC(C)=O
InChIInChI=1S/C14H26O/c1-5-14(4)10-6-7-11(2)13(14)9-8-12(3)15/h11,13H,5-10H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeyZMTRVOCZFDQNID-KWCYVHTRSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one with MolForge

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Related Compounds

4-[2-(4-hydroxyphenyl)-4-(2,2,6-trimethylcyclohexyl)butan-2-yl]phenol;phenol;4-(2,2,6-trimethylcyclohexyl)butan-2-one;hydrochloride
CID 158432629
4-[(1S,5S)-5-tert-butyl-2,2-dimethylcyclopentyl]butan-2-one
CID 102363621
propan-1-ol;1,1,3-trimethyl-2-propylcyclohexane
CID 67220237
(E)-2-methyl-4-[(1S)-2,2,6-trimethylcyclohexyl]but-2-enal
CID 142322386
4-[(1R,2S)-2-methylcyclopropyl]butan-2-one
CID 45085231
1,3-dimethyl-2-(3-methylbut-2-enyl)cyclohexane-1-carboxylic acid
CID 67990675
4-(2,6,6-trimethylcyclohex-3-en-1-yl)butan-2-one
CID 66790486
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
4-[(1R)-2,2-dimethylcyclopropyl]butan-2-one
CID 134971339
1,3-diethyl-1,2-dimethylcyclohexane
CID 123496519
4-[(1R,3S)-3-(bromomethyl)-2,2-dimethylcyclopropyl]butan-2-one
CID 125492862
(3R,3aR,5aR,8S,9R,9aR,9bS)-3-methoxy-3a,8,9a-trimethyl-9-(3-oxobutyl)-1,2,3,5,5a,6,7,8,9,9b-decahydrocyclopenta[a]naphthalen-4-one
CID 95565305

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one?
The IUPAC name of 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one (CID 125485341) is 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one.
What is the SMILES notation for 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one?
The canonical SMILES for 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one is CC[C@]1(C)CCC[C@@H](C)[C@@H]1CCC(C)=O.
What is the InChIKey of 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one?
The InChIKey is ZMTRVOCZFDQNID-KWCYVHTRSA-N. The full InChI is InChI=1S/C14H26O/c1-5-14(4)10-6-7-11(2)13(14)9-8-12(3)15/h11,13H,5-10H2,1-4H3/t11-,13+,14-/m1/s1.
What are the key properties of 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one?
4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one has a molecular weight of 210.36 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R,6R)-2-ethyl-2,6-dimethylcyclohexyl]butan-2-one is sourced from PubChem (CID 125485341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).