2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate

C22H42O7S — CID 170250816

IUPAC2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate
SMILESCCCCC(CC)COCC(=O)C(CC(=O)OCC(CC)CCCC)S(=O)(=O)OC
InChIInChI=1S/C22H42O7S/c1-6-10-12-18(8-3)15-28-17-20(23)21(30(25,26)27-5)14-22(24)29-16-19(9-4)13-11-7-2/h18-19,21H,6-17H2,1-5H3
InChIKeyUOTWJEWVZNNZMG-UHFFFAOYSA-N
MW450.64 g/mol
LogP4.28
Rot. Bonds19

About 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate

2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate (PubChem CID 170250816) has the molecular formula C22H42O7S and a molecular weight of 450.64 g/mol. Its IUPAC name is 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate.

Molecular Properties

Compound Name2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate
PubChem CID170250816
Molecular FormulaC22H42O7S
Molecular Weight450.64 g/mol
Exact Mass450.27
IUPAC Name2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate
SMILESCCCCC(CC)COCC(=O)C(CC(=O)OCC(CC)CCCC)S(=O)(=O)OC
InChIInChI=1S/C22H42O7S/c1-6-10-12-18(8-3)15-28-17-20(23)21(30(25,26)27-5)14-22(24)29-16-19(9-4)13-11-7-2/h18-19,21H,6-17H2,1-5H3
InChIKeyUOTWJEWVZNNZMG-UHFFFAOYSA-N
XLogP4.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.64
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethene
CID 173092441
disilver;4-(2-ethylhexoxy)-4-oxo-2-sulfonatobutanoate
CID 11124216
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
1-(2-ethylhexoxy)-3-methylbutan-2-one
CID 79396410
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;methanamine
CID 87390013
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;pentane
CID 155234916
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid;hydride;λ2-stannane;dihydrofluoride
CID 173330805
sodium 4-(2-ethylhexoxy)-1-(2-ethylpentoxy)-1,4-dioxobutane-2-sulfonate
CID 58711088
sodium;zinc;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;sulfate
CID 173448857
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;ethanol
CID 87686282
sodium;1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonate;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87918776

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate?
The IUPAC name of 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate (CID 170250816) is 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate.
What is the SMILES notation for 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate?
The canonical SMILES for 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate is CCCCC(CC)COCC(=O)C(CC(=O)OCC(CC)CCCC)S(=O)(=O)OC.
What is the InChIKey of 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate?
The InChIKey is UOTWJEWVZNNZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O7S/c1-6-10-12-18(8-3)15-28-17-20(23)21(30(25,26)27-5)14-22(24)29-16-19(9-4)13-11-7-2/h18-19,21H,6-17H2,1-5H3.
What are the key properties of 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate?
2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate has a molecular weight of 450.64 g/mol, XLogP of 4.28, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 5-(2-ethylhexoxy)-3-methoxysulfonyl-4-oxopentanoate is sourced from PubChem (CID 170250816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).