| Canonical Smiles | COC(=O)CCCN1C=CC=C1 |
|---|---|
| IUPAC Name | methyl 4-pyrrol-1-ylbutanoate |
| InChIKey | XXCAXYPWMFRHRP-UHFFFAOYSA-N |
| INCHI | 1S/C9H13NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-3,6-7H,4-5,8H2,1H3 |
| Isomeric SMILES | COC(=O)CCCN1C=CC=C1 |
| PubChem CID | 11275223 |
| Molecular Weight | 167.2 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty acid esters |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty acid methyl esters |
| Alternative Parents | Substituted pyrroles Methyl esters Heteroaromatic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Substituents | Fatty acid methyl ester - Substituted pyrrole - Pyrrole - Methyl ester - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty acid methyl esters. These are compounds containing a fatty acid that is esterified with a methyl group. They have the general structure RC(=O)OR', where R=fatty aliphatic tail or organyl group and R'=methyl group. |
| External Descriptors | Not available |
| Molecular Weight | 167.200 g/mol |
|---|---|
| XLogP3 | 0.800 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Exact Mass | 167.095 Da |
| Monoisotopic Mass | 167.095 Da |
| Topological Polar Surface Area | 31.200 Ų |
| Heavy Atom Count | 12 |
| Formal Charge | 0 |
| Complexity | 141.000 |
| 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 |
