Basic information
- CAS
61665-52-9- Standard SMILES
CC(C)CCC1C(=O)OC(=O)c2ccccc21- InChIKey
MZMRHDWXZAEVLF-UHFFFAOYSA-N- Molecular formula
- C14H16O3
- Average molar mass
- 232.27 g/mol
- Monoisotopic mass
- 232.10994437
Names & identifiers
- Preferred name
- 4-(3-Methylbutyl)-1H-2-benzopyran-1,3(4H)-dione
- IUPAC
- 4-(3-methylbutyl)-4H-isochromene-1,3-dione
Names & synonyms
61665-52-94-(3-Methylbutyl)-1H-2-benzopyran-1,3(4H)-dioneDTXSID30495288
Database identifiers
- CAS
61665-52-9- PubChem CID
- 12378569
- DTXSID
DTXSID30495288
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 309
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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