| Canonical Smiles | CC(C)CCOC1=C(C=C(C=C1)Br)C(=O)O |
|---|---|
| IUPAC Name | 5-bromo-2-(3-methylbutoxy)benzoic acid |
| InChIKey | ODXUQTPGYAHSLS-UHFFFAOYSA-N |
| INCHI | 1S/C12H15BrO3/c1-8(2)5-6-16-11-4-3-9(13)7-10(11)12(14)15/h3-4,7-8H,5-6H2,1-2H3,(H,14,15) |
| Molecular Weight | 287.15 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Benzoic acids and derivatives |
| Intermediate Tree Nodes | Halobenzoic acids and derivatives |
| Direct Parent | Halobenzoic acids |
| Alternative Parents | 3-halobenzoic acids Benzoic acids Phenoxy compounds Phenol ethers Benzoyl derivatives Bromobenzenes Alkyl aryl ethers Aryl bromides Carboxylic acids Organobromides Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-halobenzoic acid or derivatives - 3-halobenzoic acid - Halobenzoic acid - Benzoic acid - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Bromobenzene - Alkyl aryl ether - Aryl bromide - Aryl halide - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Organobromide - Organohalogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. |
| External Descriptors | Not available |
| Molecular Weight | 287.150 g/mol |
|---|---|
| XLogP3 | 3.700 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Exact Mass | 286.02 Da |
| Monoisotopic Mass | 286.02 Da |
| Topological Polar Surface Area | 46.500 Ų |
| Heavy Atom Count | 16 |
| Formal Charge | 0 |
| Complexity | 230.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
