CB 845
Basic information
- CAS
33035-11-9- Standard SMILES
CCCCOC(=O)CCC(=O)c1ccc(C(C)C)c(Cl)c1- InChIKey
IOCXZCDJYXWXRC-UHFFFAOYSA-N- Molecular formula
- C17H23ClO3
- Average molar mass
- 310.8 g/mol
- Monoisotopic mass
- 310.1335723
Names & identifiers
- Preferred name
- CB 845
- IUPAC
- butyl 4-(3-chloro-4-propan-2-ylphenyl)-4-oxobutanoate
Names & synonyms
CB 84533035-11-9BRN 2874034Butyl 3-chloro-4-(1-methylethyl)-gamma-oxobenzenebutanoateDTXSID201866983-Chloro-4-(1-methylethyl)-gamma-oxobenzenebutanoic acid butyl esterBenzenebutanoic acid, 3-chloro-4-(1-methylethyl)-gamma-oxo-, butyl esterRefChem:333585DTXCID60109189butyl 4-[3-chloro-4-(propan-2-yl)phenyl]-4-oxobutanoate
Database identifiers
- CAS
33035-11-9- PubChem CID
- 208796
- DTXSID
DTXSID20186698
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 43.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 9
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 341
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Related reactions
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Compound notes
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