(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate

C11H18O6S — CID 89276874

IUPAC(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate
SMILESCCSCC(=O)OCC(C)C(=O)OCC(=O)OC
InChIInChI=1S/C11H18O6S/c1-4-18-7-10(13)16-5-8(2)11(14)17-6-9(12)15-3/h8H,4-7H2,1-3H3
InChIKeyUAKYJDWGAFHZKS-UHFFFAOYSA-N
MW278.33 g/mol
LogP0.63
Rot. Bonds8

About (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate

(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate (PubChem CID 89276874) has the molecular formula C11H18O6S and a molecular weight of 278.33 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate
PubChem CID89276874
Molecular FormulaC11H18O6S
Molecular Weight278.33 g/mol
Exact Mass278.08
IUPAC Name(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate
SMILESCCSCC(=O)OCC(C)C(=O)OCC(=O)OC
InChIInChI=1S/C11H18O6S/c1-4-18-7-10(13)16-5-8(2)11(14)17-6-9(12)15-3/h8H,4-7H2,1-3H3
InChIKeyUAKYJDWGAFHZKS-UHFFFAOYSA-N
XLogP0.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(2-methoxy-2-oxoethyl) 2-methylpropanoate
CID 18740014
(2-methoxy-2-oxoethyl) 2-hydroxypropanoate
CID 19788816
methyl 4-ethylsulfanyl-3-oxobutanoate
CID 14002634
[3-(2-ethylsulfanylacetyl)oxy-2-hydroxypropyl] prop-2-enoate
CID 167185117
ethyl 3-butanoyloxy-2-methylpropanoate
CID 174484909
(2-methoxy-2-oxoethyl) 3-chloro-2-hydroxypropanoate
CID 88771507
(2-methoxy-2-oxoethyl) 6-hydroxy-2-methylhexanoate
CID 123290772
(3-methoxy-2-methyl-3-oxopropyl) heptanoate
CID 91364088
methyl 3-(2-ethylsulfanylethylsulfanyl)-2-methylpropanoate
CID 115646956
methyl 3-(3-ethylsulfanylpropylsulfanyl)butanoate
CID 115659224
(2-methoxy-2-oxoethyl) 2-ethylhexanoate
CID 13468591
(2-hydroxy-4-methoxy-4-oxobutyl) 2-methylbutanoate
CID 134215716

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate?
The IUPAC name of (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate (CID 89276874) is (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate is CCSCC(=O)OCC(C)C(=O)OCC(=O)OC.
What is the InChIKey of (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate?
The InChIKey is UAKYJDWGAFHZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6S/c1-4-18-7-10(13)16-5-8(2)11(14)17-6-9(12)15-3/h8H,4-7H2,1-3H3.
What are the key properties of (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate?
(2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate has a molecular weight of 278.33 g/mol, XLogP of 0.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) 3-(2-ethylsulfanylacetyl)oxy-2-methylpropanoate is sourced from PubChem (CID 89276874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).