Benzyl tiglate
PubChem CID: 250096
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| Compound Synonyms | Benzyl tiglate, 37526-88-8, Tiglic Acid Benzyl Ester, (E)-Benzyl 2-methylbut-2-enoate, Benzyl trans-2,3-dimethylacrylate, benzyl (E)-2-methylbut-2-enoate, Benzyl trans-2-methyl-2-butenoate, Benzyl 2-methylcrotonate, (E)-benzyl tiglate, Benzyl trans-2-methylcrotonate, FEMA No. 3330, 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (2E)-, 2-Butenoic acid, 2-methyl-, phenylmethyl ester, (E)-, Benzyl 2-methyl-2-butenoate, 67UEP899RR, Benzyl (E)-2-methyl-2-butenoate, benzyl (2E)-2-methylbut-2-enoate, EINECS 253-544-8, EINECS 266-880-5, NSC 69098, NSC-69098, 2-Butenoic acid, 2-methyl-, phenylmethyl ester, trans-2-Butenoic acid, 2-methyl-, phenylmethyl ester, BENZYL TIGLATE [FHFI], Phenylmethyl 2-methyl-2-butenoate, (E)-, AI3-05784, BENZYL TIGLATE, (E)-, DTXSID3047130, BENZYL 2-METHYL-2-BUTENOATE, (E)-, UNII-67UEP899RR, benzyl (2Z)-2-methylbut-2-enoate, (2E)-2-Methyl-2-butenoic Acid Phenylmethyl Ester, Benzyl Tiglate, NSC 69098, MFCD00017279, SCHEMBL873995, SCHEMBL873996, CHEMBL3186295, DTXCID1027130, CHEBI:187225, (E)-benzyl 2-methyl-2-butenoate, NSC69098, Tox21_302648, AKOS025296168, Benzyl (2E)-2-methyl-2-butenoate #, (E)-Phenylmethyl 2-methyl-2-butenoate, NCGC00256881-01, LS-14071, trans-2-Butenoic acid, phenylmethyl ester, CAS-37526-88-8, B3348, NS00012012, D78437, 2-Methyl-phenylmethyl ester(2E)-2-Butenoic acid, Benzyl tiglate stabilized with 0.1% alpha-tocopherol, Q27264164 |
|---|---|
| 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)OCcccccc6)))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 212.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P04792, Q03181, P19838 |
| Iupac Name | benzyl (E)-2-methylbut-2-enoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QRGSTISKDZCDHV-XCVCLJGOSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.25 |
| Logs | -2.49 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.188 |
| Synonyms | Benzyl trans-2-methyl-2-butenoic acid, (e)-Phenylmethyl 2-methyl-2-butenoate, 2-Butenoic acid, 2-methyl-, phenylmethyl ester, 2-Methyl-phenylmethyl ester(2E)-2-butenoic acid, Benzyl 2-methyl-2-butenoate, Benzyl 2-methylcrotonate, Benzyl trans-2,3-dimethylacrylate, Benzyl trans-2-methylcrotonate, p-Nonylaniline, Benzyl (2E)-2-methylbut-2-enoic acid, benzyl tiglate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | Benzyl tiglate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 190.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 190.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 190.24 |
| 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 | -2.8114432571428574 |
| Inchi | InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3/b10-3+ |
| Smiles | C/C=C(\C)/C(=O)OCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
- 1. Outgoing r'ship
FOUND_INto/from Eugenia Caryopyhllata (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060310 - 3. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 5. Outgoing r'ship
FOUND_INto/from Mimusops Elengi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698425 - 6. Outgoing r'ship
FOUND_INto/from Ribes Rubrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1547226 - 7. Outgoing r'ship
FOUND_INto/from Rosa Davurica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050212 - 8. Outgoing r'ship
FOUND_INto/from Styrax Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1731 - 9. Outgoing r'ship
FOUND_INto/from Syzygium Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Syzygium Jambos (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697916