Benzyl crotonate, (E)-
PubChem CID: 5356259
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 71338-71-1, Benzyl crotonate, Crotonic acid benzyl ester, benzyl (E)-but-2-enoate, Benzyl (2E)-but-2-enoate, Benzyl crotonate, (E)-, 2-Butenoic acid, phenylmethyl ester, (2E)-, (E)-benzyl but-2-enoate, KRO4207GE6, BENZYL (E)-CROTONATE, BENZYL TRANS-CROTONATE, 2-Butenoic acid, phenylmethyl ester, (E)-, Phenylmethyl (2E)-2-butenoate, BENZYL (E)-2-BUTENOATE, DTXSID10887884, UNII-IIG3KVS651, UNII-KRO4207GE6, BenzylCrotonate, Benzylbut-2-enoate, EINECS 265-764-1, (E)-benzyl crotonate, AI3-04112, Benzyl(2E)-but-2-enoate, IIG3KVS651, Benzyl (2E)-2-butenoate #, phenylmethyl (E)-but-2-enoate, SCHEMBL1070423, SCHEMBL1070426, NCPTYZLUYHXITE-QHHAFSJGSA-, DTXCID10212011, NSC53951, MFCD00053764, NSC 53951, NSC-53951, AKOS006241251, WS-00524, DB-369868, DB-418724, CS-0046880, W15659, W18720, EN300-1696941, Q27282395, 888-136-4, InChI=1/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+ |
|---|---|
| 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)OCcccccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 179.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl (E)-but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H12O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | NCPTYZLUYHXITE-QHHAFSJGSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | benzyl crotonate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Benzyl crotonate, (E)- |
| Exact Mass | 176.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 176.21 |
| 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/C11H12O2/c1-2-6-11(12)13-9-10-7-4-3-5-8-10/h2-8H,9H2,1H3/b6-2+ |
| Smiles | C/C=C/C(=O)OCC1=CC=CC=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1248 - 2. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1993.9698190 - 3. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933