| Canonical Smiles | COC1=C(C=C(C=C1)CCCCC(=O)O)OC |
|---|---|
| IUPAC Name | 5-(3,4-dimethoxyphenyl)pentanoic acid |
| InChIKey | PIVDEYCOOAOYEI-UHFFFAOYSA-N |
| INCHI | 1S/C13H18O4/c1-16-11-8-7-10(9-12(11)17-2)5-3-4-6-13(14)15/h7-9H,3-6H2,1-2H3,(H,14,15) |
| Molecular Weight | 238.28 |
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Benzene and substituted derivatives |
| Subclass | Methoxybenzenes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Dimethoxybenzenes |
| Alternative Parents | Phenoxy compounds Medium-chain fatty acids Anisoles Alkyl aryl ethers Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Dimethoxybenzene - O-dimethoxybenzene - Anisole - Phenol ether - Medium-chain fatty acid - Phenoxy compound - Alkyl aryl ether - Fatty acyl - Fatty acid - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organooxygen compound - Carbonyl group - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
| External Descriptors | Not available |
| Molecular Weight | 238.280 g/mol |
|---|---|
| XLogP3 | 2.100 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 7 |
| Exact Mass | 238.121 Da |
| Monoisotopic Mass | 238.121 Da |
| Topological Polar Surface Area | 55.800 Ų |
| Heavy Atom Count | 17 |
| Formal Charge | 0 |
| Complexity | 229.000 |
| 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 |
