3-{4-Acetyl-4-[2-(ethoxycarbonyl)ethyl]-5-oxohexanoyloxy}-2,2-dimethylpropyl ethyl 4,4-diacetylheptane-1,7-dioate
Basic information
- Standard SMILES
CCOC(=O)CCC(CCC(=O)OCC(C)(C)COC(=O)CCC(CCC(=O)OCC)(C(C)=O)C(C)=O)(C(C)=O)C(C)=O- InChIKey
GJRJWFCKGMDTHE-UHFFFAOYSA-N- Molecular formula
- C31H48O12
- Average molar mass
- 612.7 g/mol
Names & identifiers
- Preferred name
- 3-{4-Acetyl-4-[2-(ethoxycarbonyl)ethyl]-5-oxohexanoyloxy}-2,2-dimethylpropyl ethyl 4,4-diacetylheptane-1,7-dioate
- IUPAC
- 1-O-[3-(4,4-diacetyl-7-ethoxy-7-oxoheptanoyl)oxy-2,2-dimethylpropyl] 7-O-ethyl 4,4-diacetylheptanedioate
Names & synonyms
SCHEMBL1406354GJRJWFCKGMDTHE-UHFFFAOYSA-N3-{4-Acetyl-4-[2-(ethoxycarbonyl)ethyl]-5-oxohexanoyloxy}-2,2-dimethylpropyl ethyl 4,4-diacetylheptane-1,7-dioate
Database identifiers
- PubChem CID
- 21079431
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 173 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 26
- Heavy atoms
- 43
- Formal charge
- 0
- Complexity
- 931
Related reactions
1 records
Compound notes
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