1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate

C20H38O6S — CID 88965503

IUPAC1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate
SMILESCCCCC(CC)COC(=O)C(CC(=O)OC(CC)CCCC)S(C)(=O)=O
InChIInChI=1S/C20H38O6S/c1-6-10-12-16(8-3)15-25-20(22)18(27(5,23)24)14-19(21)26-17(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeySYPAADODIHDDSM-UHFFFAOYSA-N
MW406.59 g/mol
LogP4.06
Rot. Bonds15

About 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate

1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate (PubChem CID 88965503) has the molecular formula C20H38O6S and a molecular weight of 406.59 g/mol. Its IUPAC name is 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate.

Molecular Properties

Compound Name1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate
PubChem CID88965503
Molecular FormulaC20H38O6S
Molecular Weight406.59 g/mol
Exact Mass406.24
IUPAC Name1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate
SMILESCCCCC(CC)COC(=O)C(CC(=O)OC(CC)CCCC)S(C)(=O)=O
InChIInChI=1S/C20H38O6S/c1-6-10-12-16(8-3)15-25-20(22)18(27(5,23)24)14-19(21)26-17(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3
InChIKeySYPAADODIHDDSM-UHFFFAOYSA-N
XLogP4.06
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.59
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azanium 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate
CID 3015509
calcium;sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride
CID 173045641
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;chromium(3+);phosphate
CID 173015726
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;phosphoric acid
CID 23689383
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;azane;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;butane;hydrochloride
CID 173083193

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate?
The IUPAC name of 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate (CID 88965503) is 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate.
What is the SMILES notation for 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate?
The canonical SMILES for 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate is CCCCC(CC)COC(=O)C(CC(=O)OC(CC)CCCC)S(C)(=O)=O.
What is the InChIKey of 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate?
The InChIKey is SYPAADODIHDDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38O6S/c1-6-10-12-16(8-3)15-25-20(22)18(27(5,23)24)14-19(21)26-17(9-4)13-11-7-2/h16-18H,6-15H2,1-5H3.
What are the key properties of 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate?
1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate has a molecular weight of 406.59 g/mol, XLogP of 4.06, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-ethylhexyl) 4-O-heptan-3-yl 2-methylsulfonylbutanedioate is sourced from PubChem (CID 88965503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).