| Canonical Smiles | COC1=CC=CC(=C1)C(CC=C)O |
|---|---|
| IUPAC Name | 1-(3-methoxyphenyl)but-3-en-1-ol |
| InChIKey | XTHDDCLRIRAFLX-UHFFFAOYSA-N |
| INCHI | 1S/C11H14O2/c1-3-5-11(12)9-6-4-7-10(8-9)13-2/h3-4,6-8,11-12H,1,5H2,2H3 |
| Molecular Weight | 178.230 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Phenol ethers |
| Subclass | Anisoles |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Anisoles |
| Alternative Parents | Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Secondary alcohols Hydrocarbon derivatives Aromatic alcohols |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Phenoxy compound - Methoxybenzene - Anisole - Alkyl aryl ether - Monocyclic benzene moiety - Secondary alcohol - Ether - Organic oxygen compound - Hydrocarbon derivative - Aromatic alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
| External Descriptors | Not available |
| Molecular Weight | 178.230 g/mol |
|---|---|
| XLogP3 | 2.500 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Exact Mass | 178.099 Da |
| Monoisotopic Mass | 178.099 Da |
| Topological Polar Surface Area | 29.500 Ų |
| Heavy Atom Count | 13 |
| Formal Charge | 0 |
| Complexity | 156.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
