2-Butenedioic acid, mono(2-(2-(1-methylethoxy)-1-((1-methylethoxy)carbonyl)-2-oxoethylidene)-1,3-dithiolan-4-yl) ester
Basic information
- CAS
62052-63-5- Standard SMILES
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCC(OC(=O)/C=C/C(=O)O)S1- InChIKey
HVPFLALUSUNCPJ-AATRIKPKSA-N- Molecular formula
- C16H20O8S2
- Average molar mass
- 404.5 g/mol
- Monoisotopic mass
- 404.05995994
Names & identifiers
- Preferred name
- 2-Butenedioic acid, mono(2-(2-(1-methylethoxy)-1-((1-methylethoxy)carbonyl)-2-oxoethylidene)-1,3-dithiolan-4-yl) ester
- IUPAC
- (E)-4-[[2-[1,3-dioxo-1,3-di(propan-2-yloxy)propan-2-ylidene]-1,3-dithiolan-4-yl]oxy]-4-oxobut-2-enoic acid
Names & synonyms
2-Butenedioic acid, mono(2-(2-(1-methylethoxy)-1-((1-methylethoxy)carbonyl)-2-oxoethylidene)-1,3-dithiolan-4-yl) ester62052-63-5RefChem:1062624
Database identifiers
- CAS
62052-63-5- PubChem CID
- 6446536
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 167 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 612
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Compound notes
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