ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate

C19H36O10S2 — CID 88862917

IUPACethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)CCCS(=O)(=O)OC(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C19H36O10S2/c1-9-26-16(20)18(5,6)14(3)28-30(22,23)12-11-13-31(24,25)29-15(4)19(7,8)17(21)27-10-2/h14-15H,9-13H2,1-8H3
InChIKeyGAOFWSVHIQMNSV-UHFFFAOYSA-N
MW488.62 g/mol
LogP2.02
Rot. Bonds14

About ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate

ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate (PubChem CID 88862917) has the molecular formula C19H36O10S2 and a molecular weight of 488.62 g/mol. Its IUPAC name is ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
PubChem CID88862917
Molecular FormulaC19H36O10S2
Molecular Weight488.62 g/mol
Exact Mass488.17
IUPAC Nameethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)OS(=O)(=O)CCCS(=O)(=O)OC(C)C(C)(C)C(=O)OCC
InChIInChI=1S/C19H36O10S2/c1-9-26-16(20)18(5,6)14(3)28-30(22,23)12-11-13-31(24,25)29-15(4)19(7,8)17(21)27-10-2/h14-15H,9-13H2,1-8H3
InChIKeyGAOFWSVHIQMNSV-UHFFFAOYSA-N
XLogP2.02
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-chlorosulfonyloxy-2,2-dimethylbutanoate
CID 135339215
ethyl (3R)-3-hydroxy-2,2,4-trimethylpentanoate
CID 3246222
diethyl 2,2,3-trimethylpentanedioate
CID 13244610
4-ethoxy-2,3,3-trimethyl-4-oxobutanoic acid
CID 22889431
ethyl 2-[(2S)-butan-2-yl]sulfonyl-2-methylpropanoate
CID 59253287
ethyl 3-[carbamoyl-(4-carbamoylcyclohexyl)amino]oxysulfonyloxy-2,2-dimethylbutanoate
CID 137436596
bis(1-amino-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl) propane-1,3-disulfonate
CID 75586509
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
diethyl 3-(1-ethoxy-2-methyl-1-oxopropan-2-yl)-2,2,5,5-tetramethylhexanedioate
CID 141254947
ethyl 2,2,4-trimethyl-3-oxohexanoate
CID 63717246
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate?
The IUPAC name of ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate (CID 88862917) is ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(C)OS(=O)(=O)CCCS(=O)(=O)OC(C)C(C)(C)C(=O)OCC.
What is the InChIKey of ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate?
The InChIKey is GAOFWSVHIQMNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O10S2/c1-9-26-16(20)18(5,6)14(3)28-30(22,23)12-11-13-31(24,25)29-15(4)19(7,8)17(21)27-10-2/h14-15H,9-13H2,1-8H3.
What are the key properties of ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate?
ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate has a molecular weight of 488.62 g/mol, XLogP of 2.02, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(4-ethoxy-3,3-dimethyl-4-oxobutan-2-yl)oxysulfonylpropylsulfonyloxy]-2,2-dimethylbutanoate is sourced from PubChem (CID 88862917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).