2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-
PubChem CID: 5367766
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| Compound Synonyms | Cinnamyl tiglate, Cinnamyl 2-methylcrotonate, [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate, EINECS 263-215-0, EINECS 282-533-0, 61792-12-9, (E)-Cinnamyl 2-methylisocrotonate, 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propenyl ester, (E,?)-, 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)-, trans-Cinnamyl tiglate, 84254-87-5, ((E)-3-phenylprop-2-enyl) (E)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propenyl ester, (2E)-, (E)-Cinnamyl tiglate, SCHEMBL873963, SCHEMBL873965, NS00012102, (2E)-3-Phenyl-2-propenyl (2E)-2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propenyl ester, (E,E)-, 263-215-0 |
|---|---|
| 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 | C/C=C/C=O)OC/C=C/cccccc6)))))))))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Styrenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 270.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-3-phenylprop-2-enyl] (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KRNURAJANZKGQN-IBIBRXRCSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2142857142857142 |
| Logs | -2.987 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.34 |
| Synonyms | cinnamyl tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC, c/C=C/C |
| Compound Name | 2-Butenoic acid, 2-methyl-, 3-phenyl-2-propen-1-yl ester, (2E)- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 216.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3019359999999995 |
| Inchi | InChI=1S/C14H16O2/c1-3-12(2)14(15)16-11-7-10-13-8-5-4-6-9-13/h3-10H,11H2,1-2H3/b10-7+,12-3+ |
| Smiles | C/C=C(\C)/C(=O)OC/C=C/C1=CC=CC=C1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Gramineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Acorus Tatarinowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 4. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916 - 5. Outgoing r'ship
FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2013.793975