2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-
PubChem CID: 6437020
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| Compound Synonyms | 53082-58-9, 3-Methylpentyl angelate, 3-Methylpentyl 2-methylisocrotonate, 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)-, 3-methylpentyl (Z)-2-methylbut-2-enoate, EINECS 258-350-7, 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (Z)-, DTXSID90886032, 3-Methylamylangelate, SCHEMBL873122, DTXCID401025382, 3-Methylpentyl (2Z)-2-methyl-2-butenoate, DB-315506, NS00012966, 258-350-7 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCOC=O)/C=CC))/C))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | 3-methylpentyl angelate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. 3-methylpentyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methylpentyl angelate can be found in roman camomile, which makes 3-methylpentyl angelate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentyl (Z)-2-methylbut-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | UKYIGGARIIFOAB-POHAHGRESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 3-Methylpentyl 2-methylisocrotonic acid, 3-Methylpentyl angelic acid, 3-methyl pentyl angelate, 3-methylamyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | 2-Butenoic acid, 2-methyl-, 3-methylpentyl ester, (2Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H20O2/c1-5-9(3)7-8-13-11(12)10(4)6-2/h6,9H,5,7-8H2,1-4H3/b10-6- |
| Smiles | CCC(C)CCOC(=O)/C(=C\C)/C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Salvia Nemorosa (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 3. Outgoing r'ship
FOUND_INto/from Salvia Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 4. Outgoing r'ship
FOUND_INto/from Salvia Pratensis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389 - 5. Outgoing r'ship
FOUND_INto/from Salvia Sclarea (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3389