[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate

C15H28O6S — CID 89018368

IUPAC[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
SMILESCCCCC(CC)COC(=O)COC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H28O6S/c1-4-6-8-13(5-2)11-20-15(17)12-21-14(16)9-7-10-22(3,18)19/h13H,4-12H2,1-3H3
InChIKeyGCWDFEFURXYZCB-UHFFFAOYSA-N
MW336.45 g/mol
LogP2.11
Rot. Bonds12

About [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate

[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate (PubChem CID 89018368) has the molecular formula C15H28O6S and a molecular weight of 336.45 g/mol. Its IUPAC name is [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate.

Molecular Properties

Compound Name[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
PubChem CID89018368
Molecular FormulaC15H28O6S
Molecular Weight336.45 g/mol
Exact Mass336.16
IUPAC Name[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate
SMILESCCCCC(CC)COC(=O)COC(=O)CCCS(C)(=O)=O
InChIInChI=1S/C15H28O6S/c1-4-6-8-13(5-2)11-20-15(17)12-21-14(16)9-7-10-22(3,18)19/h13H,4-12H2,1-3H3
InChIKeyGCWDFEFURXYZCB-UHFFFAOYSA-N
XLogP2.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[(2R)-2-ethylhexyl] nonanedioate
CID 25113357
bis(2-ethylhexyl) nonanedioate
CID 7642
2-ethylhexyl 2-(2-iodosulfonylacetyl)oxyacetate
CID 88915427
sodium 3-(2-ethylhexoxy)-3-oxopropane-1-sulfonate
CID 18716855
1-O,3-O-bis[(2R)-2-ethylhexyl] 5-O-[(2S)-2-ethylhexyl] pentane-1,3,5-tricarboxylate
CID 124824126
2-ethylhexyl 9-ethyloctadecanoate
CID 166859369
2-ethylhexyl 5-methylhexanoate
CID 129117635
2-ethylhexyl 9-(octadecanoyloxymethyl)octadecanoate
CID 146576807
2-ethylhexadecyl octadecanoate
CID 23363420
2-ethylundecyl nonanoate
CID 176969573
2-ethylhexyl 6-aminohexanoate
CID 61302097
7-O-(2-ethylhexyl) 1-O-(2-methylpropyl) heptanedioate
CID 91718206

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate?
The IUPAC name of [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate (CID 89018368) is [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate.
What is the SMILES notation for [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate?
The canonical SMILES for [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate is CCCCC(CC)COC(=O)COC(=O)CCCS(C)(=O)=O.
What is the InChIKey of [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate?
The InChIKey is GCWDFEFURXYZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O6S/c1-4-6-8-13(5-2)11-20-15(17)12-21-14(16)9-7-10-22(3,18)19/h13H,4-12H2,1-3H3.
What are the key properties of [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate?
[2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate has a molecular weight of 336.45 g/mol, XLogP of 2.11, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethylhexoxy)-2-oxoethyl] 4-methylsulfonylbutanoate is sourced from PubChem (CID 89018368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).