2,6-DIMETHYL-4-METHOXYBENZOIC ACID
CNP0279778.0 · C10H12O3 · View on COCONUT ↗
Identifiers
| Name | 2,6-DIMETHYL-4-METHOXYBENZOIC ACID |
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| IUPAC Name | 4-methoxy-2,6-dimethyl-benzoic acid |
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| COCONUT ID | CNP0279778.0 |
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| CAS | 37934-89-7 |
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| InChIKey | GFWRERVOFRPXKB-UHFFFAOYSA-N |
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| InChI | InChI=1S/C10H12O3/c1-6-4-8(13-3)5-7(2)9(6)10(11)12/h4-5H,1-3H3,(H,11,12) |
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| SMILES | COC1=CC(C)=C(C(=O)O)C(C)=C1 |
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Properties
| Molecular Formula | C10H12O3 |
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| Molecular Weight | 180.20 |
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| Exact Mass | 180.07864 |
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| Log P (ALogP) | 2.01 |
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| TPSA | 46.53 |
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| H-Bond Donors / Acceptors | 1 / 2 |
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| Rotatable Bonds | 2 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.76 |
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| NP-likeness | 0.22 |
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Classification
| NP Pathway | Shikimates and Phenylpropanoids |
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| NP Superclass | Phenolic acids (C6-C1) |
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| NP Class | Simple phenolic acids |
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| Chemical Superclass | Benzenoids |
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| Chemical Class | Benzene and substituted derivatives |
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| Chemical Subclass | Benzoic acids and derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
