4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one

C15H28O4S — CID 116750183

IUPAC4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C15H28O4S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3
InChIKeyNYKPYKNMEVBZHT-UHFFFAOYSA-N
MW304.45 g/mol
LogP2.76
Rot. Bonds7

About 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one

4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one (PubChem CID 116750183) has the molecular formula C15H28O4S and a molecular weight of 304.45 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
PubChem CID116750183
Molecular FormulaC15H28O4S
Molecular Weight304.45 g/mol
Exact Mass304.17
IUPAC Name4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one
SMILESCCS(=O)(=O)CCCC(=O)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C15H28O4S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3
InChIKeyNYKPYKNMEVBZHT-UHFFFAOYSA-N
XLogP2.76
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-1-(1-methoxycycloheptyl)butan-1-one
CID 116750409
1-(1-methoxy-4,4-dimethylcyclohexyl)-4-methylpentan-1-one
CID 116750172
1-(1-ethoxycyclohexyl)-4-ethylsulfonylbutan-1-one
CID 116748256
1-(1-methoxy-4,4-dimethylcyclohexyl)-3-phenylpropan-1-one
CID 116750377
1-(1-methoxy-4-methylcyclohexyl)octan-1-one
CID 116749039
1-(4-methoxyoxan-4-yl)hexan-1-one
CID 116748600
1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 83226150
1-methoxy-4,4-dimethylcyclohexane-1-carboxylic acid
CID 83225553
1-[1-(dimethylamino)-4-methylcyclohexyl]-4-ethylsulfonylbutan-1-one
CID 79066171
1-(1-ethoxy-4,4-dimethylcyclohexyl)-5-methylhexan-1-one
CID 116750123
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-amine
CID 116769078
1-[1-(aminomethyl)cyclobutyl]-4-ethylsulfonylbutan-1-one
CID 116600352

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one?
The IUPAC name of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one (CID 116750183) is 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one.
What is the SMILES notation for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one?
The canonical SMILES for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one is CCS(=O)(=O)CCCC(=O)C1(OC)CCC(C)(C)CC1.
What is the InChIKey of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one?
The InChIKey is NYKPYKNMEVBZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4S/c1-5-20(17,18)12-6-7-13(16)15(19-4)10-8-14(2,3)9-11-15/h5-12H2,1-4H3.
What are the key properties of 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one?
4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one has a molecular weight of 304.45 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(1-methoxy-4,4-dimethylcyclohexyl)butan-1-one is sourced from PubChem (CID 116750183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).