Phenethyl tiglate
PubChem CID: 5357002
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| Compound Synonyms | Phenethyl tiglate, 55719-85-2, 2-Phenylethyl tiglate, Phenylethyl tiglate, FEMA 2870, Phenethyl 2-methylcrotonate, 2-phenylethyl (E)-2-methylbut-2-enoate, FEMA No. 2870, Phenylethyl-alpha-methylbutenoate, 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (2E)-, EINECS 259-774-5, 2-Phenylethyl trans-2-methylbutenoate, 2-Butenoic acid, 2-methyl-, 2-phenylethyl ester, (E)-, BRN 2523411, DTXSID8047684, AI3-05783, 2-Phenylethyl 2-methyl-2-butenoate, (E)-, NSC-69122, 121LO7146V, 2-phenylethyl (2E)-2-methylbut-2-enoate, DTXCID6027684, PHENETHYL TIGLATE [FHFI], .BETA.-PHENYLETHYL TIGLATE, 1-06-00-00238 (Beilstein Handbook Reference), Phenyl ethyl tiglate, 2-BUTENOIC ACID, 2-METHYL-, PHENETHYL ESTER, UNII-121LO7146V, beta-Phenylethyl tiglate, Fema2870, Phenyl ethyl angelate, 2-, SCHEMBL872900, SCHEMBL873497, CHEMBL3560718, CHEBI:195940, NSC69122, Tox21_302686, (E)-phenethyl 2-methylbut-2-enoate, NCGC00256845-01, CAS-55719-85-2, Phenethyl tiglate, >=95%, stabilized, FG, NS00013125, G58030, EN300-23051428, 2-Butenoic acid,2-methyl-,2-phenylethyl ester,(2E)-, Q27251355 |
|---|---|
| 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 |
| Deep Smiles | C/C=C/C=O)OCCcccccc6))))))))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 225.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KVMWYGAYARXPOL-QDEBKDIKSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-phenyl ethyl tiglate, 2-phenylethyl tiglate, phenylethyl tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | Phenethyl tiglate |
| Exact Mass | 204.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 204.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H16O2/c1-3-11(2)13(14)15-10-9-12-7-5-4-6-8-12/h3-8H,9-10H2,1-2H3/b11-3+ |
| Smiles | C/C=C(\C)/C(=O)OCCC1=CC=CC=C1 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
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