Ethyl crotonate
PubChem CID: 429065
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| Compound Synonyms | ETHYL CROTONATE, 623-70-1, ethyl (E)-but-2-enoate, 2-Butenoic acid, ethyl ester, (2E)-, 10544-63-5, Ethyl trans-2-butenoate, Ethyl trans-crotonate, Ethyl (E)-crotonate, 2-Butenoic acid, ethyl ester, Crotonic acid, ethyl ester, ethyl (2E)-but-2-enoate, Crotonic acid, ethyl ester, (E)-, Ethyl (E)-2-butenoate, 2-Butenoic acid, ethyl ester, (E)-, Ethyl crotonate (E), FEMA No. 3486, trans-2-Butenoic acid ethyl ester, (E)-ethyl crotonate, Crotonic acid ethyl ester, (E)-2-Butenoic acid ethyl ester, Ethyl 2-butenoate, (E)-Ethyl but-2-enoate, 99YUC7A1X1, (E)-but-2-enoic acid ethyl ester, Ethylester kyseliny krotonove, Crotonate d'ethyle, (E)-, Ethyl 2-butenoate, (E)-, Ethyl (2E)-2-butenoate, NSC 4778, EINECS 210-808-7, EINECS 234-125-9, UN1862, Ethylester kyseliny krotonove [Czech], (E)-CH3CH=CHCOOC2H5, alpha-Crotonic acid ethyl ester, (E)-, BRN 0635834, BRN 1720418, NSC4778, UNII-99YUC7A1X1, AI3-05622, Trans-ethylcrotonate, MFCD00009289, ethyl trans crotonate, Ethyl crotonate, 96%, Ethyl crotonate, 99%, Crotonate d'ethyle, E-, crotonic-acid-ethyl-ester, Ethyl(E)-but-2-enoate, SCHEMBL24483, 77825-56-0, Ethyl (2E)-2-butenoate #, ETHYL CROTONATE [FHFI], ETHYL-(E)-2-BUTENOATE, ETHYL-TRANS-2-BUTENOATE, CHEMBL3273403, DTXSID5057591, ETHYL TRANS-2-BUTENOATE-, CHEBI:173393, trans-but-2-enoic acid ethyl ester, BBL027753, STL146343, AKOS005721070, CROTONIC ACID ETHYL ESTER [MI], ETHYL-(E)-2-BUTENOATE [FCC], Ethyl trans-2-butenoate, >=96%, FG, TRANS-2-BUTENOIC ACID ETHYLESTER, .alpha.-Crotonic acid ethyl ester, trans-, DB-029759, NS00075573, EN300-344919, Ethyl crotonate [UN1862] [Flammable liquid], Ethyl trans-2-butenoate, natural, >=97%, FG, A833743, Q1141618, Z2327209524, InChI=1/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCOC=O)/C=C/C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 94.7 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethyl (E)-but-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H10O2 |
| Inchi Key | ZFDIRQKJPRINOQ-HWKANZROSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | ethyl 2-butenoate, ethyl crotonate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C/C(=O)OC |
| Compound Name | Ethyl crotonate |
| Exact Mass | 114.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 114.14 |
| 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/C6H10O2/c1-3-5-6(7)8-4-2/h3,5H,4H2,1-2H3/b5-3+ |
| Smiles | CCOC(=O)/C=C/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 2. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 3. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686