Basic information
- CAS
67989-21-3- Standard SMILES
CCCCCCCCC(=O)OCC(C)(CO)COC(=O)c1ccc(C(C)(C)C)cc1.O=C1OC(=O)c2ccccc21- InChIKey
GFKFSAYIGAKJBT-UHFFFAOYSA-N- Molecular formula
- C33H44O8
- Average molar mass
- 568.7 g/mol
- Monoisotopic mass
- 568.30361836
Names & identifiers
- Preferred name
- 2-(Hydroxymethyl)-2-methyl-3-(nonanoyloxy)propyl 4-tert-butylbenzoate--2-benzofuran-1,3-dione (1/1)
- IUPAC
- 2-benzofuran-1,3-dione;[2-(hydroxymethyl)-2-methyl-3-nonanoyloxypropyl] 4-tert-butylbenzoate
Names & synonyms
DTXSID209874002-(Hydroxymethyl)-2-methyl-3-(nonanoyloxy)propyl 4-tert-butylbenzoate--2-benzofuran-1,3-dione (1/1)
Database identifiers
- CAS
67989-21-3- PubChem CID
- 6455697
- DTXSID
DTXSID20987400
Properties
Computed structural properties
- Topological polar surface area
- 116 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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