O-Methoxycinnamaldehyde, (E)-
PubChem CID: 641298
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| Compound Synonyms | 2-Methoxycinnamaldehyde, 1504-74-1, 60125-24-8, O-METHOXYCINNAMALDEHYDE, (E)-3-(2-Methoxyphenyl)acrylaldehyde, o-Methoxycinnamic aldehyde, 2'-Methoxycinnamaldehyde, 2-Propenal, 3-(2-methoxyphenyl)-, Cinnamaldehyde, o-methoxy-, FEMA 3181, (E)-2-methoxycinnamaldehyde, Cassiastearoptene, O-Methoxycinnamaldehyde, (E)-, 3-(2-Methoxyphenyl)acrylaldehyde, (E)-3-(2-methoxyphenyl)prop-2-enal, (2E)-3-(2-Methoxyphenyl)Prop-2-Enal, trans-2-Methoxycinnamaldehyde, 3-O-Methoxyphenyl-2-propenal, beta-(o-Methoxyphenyl)acrolein, o-Methoxycinnamicaldehyde crystals, 3-(2-Methoxyphenyl)-2-propenal, UNII-3GG2B2MUHB, 3GG2B2MUHB, Ortho-Methoxycinnamaldehyde, 2-propenal, 3-(2-methoxyphenyl)-, (2E)-, o-Methoxy cinnamaldehyde, 2-Methoxy Cinnamaldehyde, MFCD00007001, 2-Methoxycinnamic aldehyde, (2E)-3-(2-methoxyphenyl)acrylaldehyde, (2E)-3-(2-Methoxyphenyl)-2-propenal, CHEMBL83159, Ortho methoxy cinnamic aldehyde, 3-(2-methoxyphenyl)prop-2-enal, DTXSID4047206, TRANS-O-METHOXYCINNAMALDEHYDE, O-METHOXYCINNAMALDEHYDE, (2E)-, 2-PROPENAL, 3-(2-METHOXYPHENYL)-, (E)-, FEMA No. 3181, CCRIS 3196, O-Methoxyphenyl acrolein, beta-, o-Methoxycinnamaldehyde (natural), (E)-O-methoxycinnamaldehyde, Methoxycinnamaldehyde, o-, EINECS 216-131-3, DTXSID2025551, NSC 114599, .beta.-(o-Methoxyphenyl)acrolein, BRN 2436856, UNII-4940G3R6HE, 2-Methoxycinnamaldehyde, predominantly trans, 2-Methoxycimnamaldehyde, O-Methoxy-Cinnamaldehyde, beta-O-Methoxyphenyl acrolein, 2-08-00-00149 (Beilstein Handbook Reference), DTXCID405551, beta -(O-methoxyphenyl)acrolein, DTXCID90809802, 2-Propenyl-3-(2-methoxyphenol), CHEBI:180713, 4940G3R6HE, 2-Methoxycinnamaldehyde (Standard), HY-W046353R, Tox21_202885, Tox21_303635, 3-(2-Methoxyphenyl)-2-propenal #, BDBM50240642, s9482, (E)-3-(2-Methoxy-phenyl)-propenal, AKOS000120956, o-Methoxycinnamaldehyde, >=96%, FG, FM71230, HY-W046353, 3-(2-Methoxyphenyl)-(2E)-2-propenal, NCGC00256699-01, NCGC00260431-01, AS-15726, DA-76420, CAS-1504-74-1, CAS-60125-24-8, 2-Methoxycinnamaldehyde, natural, 98%, FG, CS-0065992, CS-0201507, NS00012820, EN300-19948, PK04_181244, O10862, EN300-6729490, 2-Methoxycinnamaldehyde, predominantly trans, 96%, BRD-K20078988-001-01-1, Q27257183, Z2573655488, 2'-METHOXYCINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM CASSIA BARK), 2'-METHOXYCINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM VERUM BARK), 2'-METHOXYCINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM CASSIA BARK) [DSC], 2'-METHOXYCINNAMALDEHYDE (CONSTITUENT OF CINNAMOMUM VERUM BARK) [DSC], InChI=1/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=C/C=C/cccccc6OC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Cinnamaldehydes |
| Description | Cassiastearoptene, also known as 2-methoxy cinnamaldehyde, is a member of the class of compounds known as cinnamaldehydes. Cinnamaldehydes are organic aromatic compounds containing a cinnamlaldehyde moiety, consisting of a benzene and an aldehyde group to form 3-phenylprop-2-enal. Cassiastearoptene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Cassiastearoptene is a sweet, cassia, and cinnamon tasting compound found in ceylon cinnamon, chinese cinnamon, herbs and spices, and sweet basil, which makes cassiastearoptene a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 163.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, P47989, P10275, P04792, P19838, P05412 |
| Iupac Name | (E)-3-(2-methoxyphenyl)prop-2-enal |
| Prediction Hob | 1.0 |
| Class | Cinnamaldehydes |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.7 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KKVZAVRSVHUSPL-GQCTYLIASA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.1 |
| Logs | -2.871 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 1.971 |
| Synonyms | 2-Methoxy cinnamaldehyde, 2-Methoxycinnamaldehyde, Ortho-methoxycinnamaldehyde, (2E)-3-(2-Methoxyphenyl)-2-propenal, (2E)-3-(2-Methoxyphenyl)acrylaldehyde, 2'-Methoxycinnamaldehyde, 2-Methoxycinnamic aldehyde, 3-(2-Methoxyphenyl)-(2E)-2-propenal, 3-(2-Methoxyphenyl)-2-propenal, 3-O-Methoxyphenyl-2-propenal, beta -(O-Methoxyphenyl)acrolein, beta-(O-Methoxyphenyl)acrolein, beta-O-Methoxyphenyl acrolein, FEMA 3181, O-Methoxy cinnamaldehyde, O-Methoxy-cinnamaldehyde, O-Methoxycinnamaldehyde, O-Methoxycinnamic aldehyde, O-Methoxycinnamicaldehyde crystals, Ortho methoxy cinnamic aldehyde, 2-methoxy cinnamaidehyde, methoxy (e) cinnamaldehyde (ortho), o-methoxy-cinnamaldehyde, o-methoxycinnamaldehyde |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C=O, cOC |
| Compound Name | O-Methoxycinnamaldehyde, (E)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 162.18 |
| 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 | -2.4035656000000003 |
| Inchi | InChI=1S/C10H10O2/c1-12-10-7-3-2-5-9(10)6-4-8-11/h2-8H,1H3/b6-4+ |
| Smiles | COC1=CC=CC=C1/C=C/C=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cinnamaldehydes |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Cassia (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643322 - 4. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643322