Determine the necessary mass, volume, or concentration for preparing a solution.
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Moligand™ Moligand™ for sensitive chromatographic and analytical workflows requiring minimal baseline interference.
Room temperature Ships Check lot-specific COA for exact specifications.
SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.
Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.
| Canonical Smiles | COC1=CC=C(C=C1)C=CCCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O |
|---|---|
| IUPAC Name | 5-[2-(2-carboxyethyl)-3-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenoxy]pentanoic acid |
| InChIKey | JOPSSWGWLCLPPF-RUDMXATFSA-N |
| INCHI | 1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+ |
| Isomeric SMILES | COC1=CC=C(C=C1)/C=C/CCCCOC2=C(C(=CC=C2)OCCCCC(=O)O)CCC(=O)O |
| Alternate CAS | 134578-96-4 |
| PubChem CID | 6438358 |
| MeSH Entry Terms | 5-(2-(2-carboxyethyl)-3-(6-(4-methoxyphenyl)-5E-hexenyl)oxyphenoxy)valeric acid;ONO 4057;ONO-4057;ONO-LB 457;ONO-LB-457 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Phenylpropanoic acids |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Phenylpropanoic acids |
| Alternative Parents | Styrenes Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Dicarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | 3-phenylpropanoic-acid - Phenoxy compound - Anisole - Methoxybenzene - Styrene - Phenol ether - Alkyl aryl ether - Monocyclic benzene moiety - Benzenoid - Dicarboxylic acid or derivatives - Carboxylic acid derivative - Ether - Carboxylic acid - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid. |
| External Descriptors | Not available |
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| Molecular Weight | 470.600 g/mol |
|---|---|
| XLogP3 | 5.100 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 17 |
| Exact Mass | 470.23 Da |
| Monoisotopic Mass | 470.23 Da |
| Topological Polar Surface Area | 102.000 Ų |
| Heavy Atom Count | 34 |
| Formal Charge | 0 |
| Complexity | 598.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 1 |
| Covalently-Bonded Unit Count | 1 |
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