2-Methoxycinnamic acid
PubChem CID: 734154
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| Compound Synonyms | 2-Methoxycinnamic acid, 1011-54-7, 6099-03-2, trans-2-Methoxycinnamic acid, 3-(2-Methoxyphenyl)acrylic acid, o-Methoxycinnamic acid, (E)-3-(2-Methoxyphenyl)acrylic acid, (E)-3-(2-methoxyphenyl)prop-2-enoic acid, (E)-o-Methoxycinnamic acid, (2E)-3-(2-methoxyphenyl)prop-2-enoic acid, Cinnamic acid, o-methoxy-, (E)-3-(2-Methoxyphenyl)-2-propenoic acid, 2-Propenoic acid, 3-(2-methoxyphenyl)-, J77SK1Y4MY, trans-O-Methyl-o-coumaric Acid, AI3-11206, NSC-8135, EINECS 213-785-1, 2-Propenoic acid, 3-(2-methoxyphenyl)-, (E)-, UNII-J77SK1Y4MY, NSC-638141, NCI-8135, 2-Propenoic acid, 3-(2-methoxyphenyl)-, (2E)-, EINECS 228-047-4, MFCD00064238, NSC638141, NSC 638141, 2-Methoxy-cinnamic acid, COUMARINIC ACID METHYL ETHER, 3-(2-methoxyphenyl)prop-2-enoic acid, (2E)-3-(2-Methoxyphenyl)-2-propenoic acid #, 2-Methoxycinnamic acid, AI3-11206, 3-(2-Methoxyphenyl)-2-propenoic acid, 2-Methoxy-zimtsaure, trans-2-ethoxycinnamic acid, (E)-2-methoxycinnamic acid, CHEMBL95203, trans-O-Methyl-o-cumaric Acid, CHEBI:93692, DTXSID60901605, NSC8135, CHEBI:136676, HMS1748N22, ALBB-007553, BAA01154, HY-N1386, (E)-3-(2-Methoxyphenyl)acrylicacid, 2-Methoxycinnamic acid, >=97.0%, BBL013998, s5758, STK411567, AKOS000120225, BS-3963, FM71289, (E)-3-(2-Methoxy-phenyl)-acrylic acid, AC-34401, LS-13766, CS-0016806, M0449, NS00042542, (2E)-3-(2-Methoxyphenyl)-2-propenoic acid, EN300-16920, EN300-833000, G61009, H10727, 2-Methoxycinnamic acid, predominantly trans, 98%, 2-METHOXYCINNAMIC ACID (PREDOMINANTLY TRANS), Q63392780, Z2311574127, CD9AA602-23B3-4A72-B198-69C984F1152A, 213-785-1, 228-047-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | COcccccc6/C=C/C=O)O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Trans-2-methoxycinnamic acid is a member of the class of compounds known as coumaric acids. Coumaric acids are aromatic compounds containing a cinnamic acid moiety hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. Trans-2-methoxycinnamic acid is practically insoluble (in water) and a weakly acidic compound (based on its pKa). Trans-2-methoxycinnamic acid can be found in chinese cinnamon, which makes trans-2-methoxycinnamic acid a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9NPD5, Q9Y6L6, P59534 |
| Iupac Name | (E)-3-(2-methoxyphenyl)prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.8 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FEGVSPGUHMGGBO-VOTSOKGWSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -3.009 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.605 |
| Synonyms | (e)-3-(2-Methoxyphenyl)-2-propenoic acid, (e)-3-(2-Methoxyphenyl)acrylic acid, (e)-O-Methoxycinnamic acid, 2-Methoxycinnamic acid, trans-2-Methoxycinnamic acid, (e)-3-(2-Methoxyphenyl)-2-propenoate, (e)-3-(2-Methoxyphenyl)acrylate, (e)-O-Methoxycinnamate, 2-Methoxycinnamate, trans-2-Methoxycinnamate, (e)-2-Methoxycinnamate, 2-methoxycinnamic acid |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)O, cOC |
| Compound Name | 2-Methoxycinnamic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 178.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 178.063 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 178.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.324848261538461 |
| Inchi | InChI=1S/C10H10O3/c1-13-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+ |
| Smiles | COC1=CC=CC=C1/C=C/C(=O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Coumaric acids |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.963167 - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all