Isopropyl tiglate
PubChem CID: 5367745
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Isopropyl tiglate, 1733-25-1, Tiglic acid isopropyl ester, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (2E)-, FEMA No. 3229, Isopropyl alpha-methylcrotonate, Isopropyl 2-methyl-2-butenoate, Isopropyl alpha-methyl crotonate, UNII-50936QM86D, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)-, EINECS 217-067-9, 50936QM86D, propan-2-yl (E)-2-methylbut-2-enoate, (E)-1-Methylethyl 2-methyl-2-butenoate, AI3-33796, 1-Methylethyl 2-methyl-2-butenoate, (E)-, ISOPROPYL TIGLATE [FHFI], DTXSID70883746, 2-Butenoic acid, 2-methyl-, 1-isopropyl ester, (E)-, Isopropyl tiglic acid, Isopropyl tiglate, >=98%, SCHEMBL666918, DTXCID10909196, CHEBI:180295, (E)-isopropyl 2-methylbut-2-enoate, Isopropyl (E)-2-methylbut-2-enoate, Isopropyl (2Z)-2-methyl-2-butenoate, NS00046205, Q63395490, 2-Butenoic acid, 2-methyl-, 1-methylethyl ester, (E)-(9CI), 217-067-9 |
|---|---|
| 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 | C/C=C/C=O)OCC)C))))C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propan-2-yl (E)-2-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUPBIVVRPJDWNW-FNORWQNLSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.625 |
| Logs | -1.729 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.939 |
| Synonyms | isoprenyl tiglate, isopropyl tiglate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC |
| Compound Name | Isopropyl tiglate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| 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 |
| Esol | -1.8529275999999997 |
| Inchi | InChI=1S/C8H14O2/c1-5-7(4)8(9)10-6(2)3/h5-6H,1-4H3/b7-5+ |
| Smiles | C/C=C(\C)/C(=O)OC(C)C |
| Nring | 0.0 |
| 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 Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Bassia Scoparia (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644076 - 3. Outgoing r'ship
FOUND_INto/from Dysphania Ambrosioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712118 - 4. Outgoing r'ship
FOUND_INto/from Perovskia Abrotanoides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1358672