2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one

C14H26O4S — CID 116707952

IUPAC2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
SMILESCCCC(OCC)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H26O4S/c1-4-7-13(18-5-2)14(15)11-8-6-9-12(10-11)19(3,16)17/h11-13H,4-10H2,1-3H3
InChIKeyUPQSKOIEYGIVCZ-UHFFFAOYSA-N
MW290.42 g/mol
LogP2.36
Rot. Bonds7

About 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one

2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one (PubChem CID 116707952) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one.

Molecular Properties

Compound Name2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
PubChem CID116707952
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one
SMILESCCCC(OCC)C(=O)C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C14H26O4S/c1-4-7-13(18-5-2)14(15)11-8-6-9-12(10-11)19(3,16)17/h11-13H,4-10H2,1-3H3
InChIKeyUPQSKOIEYGIVCZ-UHFFFAOYSA-N
XLogP2.36
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 103452895
2-amino-1-(3-methylsulfonylcyclohexyl)butan-1-one
CID 116583967
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
1-cyclobutyl-2-methoxypentan-1-one
CID 116708018
2-amino-1-(3-methylsulfonylcyclohexyl)ethanone
CID 116548386
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003
2-cyclopropyl-2-ethoxy-1-(3-methylsulfonylcyclohexyl)ethanol
CID 116712704
2-methoxy-1-(3-methylsulfonylcyclohexyl)-2-phenylethanone
CID 116751376
2-cyclohexyl-1-(3-methylsulfonylcyclohexyl)ethanone
CID 115786048
1-(3-methylsulfonylcyclohexyl)-3-(propan-2-ylamino)propan-1-one
CID 116556398
3-methyl-1-(3-methylsulfonylcyclohexyl)but-2-en-1-one
CID 103455460
3-(dimethylamino)-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 115345834

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one?
The IUPAC name of 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one (CID 116707952) is 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one.
What is the SMILES notation for 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one?
The canonical SMILES for 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one is CCCC(OCC)C(=O)C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one?
The InChIKey is UPQSKOIEYGIVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-4-7-13(18-5-2)14(15)11-8-6-9-12(10-11)19(3,16)17/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one?
2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one has a molecular weight of 290.42 g/mol, XLogP of 2.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(3-methylsulfonylcyclohexyl)pentan-1-one is sourced from PubChem (CID 116707952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).