Basic information
- Standard SMILES
CC(C)c1ccc(CO)c(=O)c(OCCCBr)c1- InChIKey
BRVDCKZQOKVCCJ-UHFFFAOYSA-N- Molecular formula
- C14H19BrO3
- Average molar mass
- 315.2 g/mol
Names & identifiers
- Preferred name
- 3-Bromopropoxy-7-hydroxymethyl 4-isopropyl-2,4,6-cycloheptatrien-1-one
- IUPAC
- 2-(3-bromopropoxy)-7-(hydroxymethyl)-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
Names & synonyms
SCHEMBL7442073BRVDCKZQOKVCCJ-UHFFFAOYSA-N3-bromopropoxy-7-hydroxymethyl 4-isopropyl-2,4,6-cycloheptatrien-1-one3-bromopropoxy-7-hydroxymethyl-4-isopropyl-2,4,6-cycloheptatrien-1-one2-(3-bromopropoxy)-7-hydroxymethyl-4-isopropyl-2,4,6-cycloheptatrien-1-one
Database identifiers
- PubChem CID
- 21459929
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 392
Related reactions
5 records
Compound notes
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