4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate

C14H26O4S — CID 89382852

IUPAC4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SC)C(=O)OC
InChIInChI=1S/C14H26O4S/c1-5-7-8-11(6-2)10-18-13(15)9-12(19-4)14(16)17-3/h11-12H,5-10H2,1-4H3
InChIKeyOZOXZVRKLGRZAZ-UHFFFAOYSA-N
MW290.42 g/mol
LogP3.04
Rot. Bonds10

About 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate

4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate (PubChem CID 89382852) has the molecular formula C14H26O4S and a molecular weight of 290.42 g/mol. Its IUPAC name is 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate.

Molecular Properties

Compound Name4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate
PubChem CID89382852
Molecular FormulaC14H26O4S
Molecular Weight290.42 g/mol
Exact Mass290.16
IUPAC Name4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate
SMILESCCCCC(CC)COC(=O)CC(SC)C(=O)OC
InChIInChI=1S/C14H26O4S/c1-5-7-8-11(6-2)10-18-13(15)9-12(19-4)14(16)17-3/h11-12H,5-10H2,1-4H3
InChIKeyOZOXZVRKLGRZAZ-UHFFFAOYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate?
The IUPAC name of 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate (CID 89382852) is 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate.
What is the SMILES notation for 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate?
The canonical SMILES for 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate is CCCCC(CC)COC(=O)CC(SC)C(=O)OC.
What is the InChIKey of 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate?
The InChIKey is OZOXZVRKLGRZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O4S/c1-5-7-8-11(6-2)10-18-13(15)9-12(19-4)14(16)17-3/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate?
4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate has a molecular weight of 290.42 g/mol, XLogP of 3.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(2-ethylhexyl) 1-O-methyl 2-methylsulfanylbutanedioate is sourced from PubChem (CID 89382852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).