2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2Z)-
PubChem CID: 5366155
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| Compound Synonyms | Angelic Acid Isoamyl Ester, 10482-55-0, Isoamyl angelate, 3-Methylbutyl angelate, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2Z)-, EINECS 233-985-2, 3-methylbutyl (Z)-2-methylbut-2-enoate, 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (Z)-, DTXSID70884475, Isopentyl 2-methylcrotonate (Z)-, (Z)-isopentyl 2-methylbut-2-enoate, iso-Amyl tiglate, isopentyl (Z)-2-methylbut-2-enoate, MFCD00213789, (Z)-2-Methyl-2-butenoic Acid Isoamyl Ester, ANGELICACIDISOAMYLESTER, SCHEMBL872902, DTXCID701023911, Isoamyl (Z)-2-Methyl-2-butenoate, AKOS006229376, BS-23472, Isopentyl (2Z)-2-methyl-2-butenoate #, 3-Methylbutyl (2Z)-2-methyl-2-butenoate, A1131, CS-0440194, NS00012666, D88384 |
|---|---|
| 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 | C/C=CC=O)OCCCC)C))))))/C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Description | 3-methylbutyl 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-methylbutyl angelate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 3-methylbutyl angelate is a chamomile, floral, and fruity tasting compound found in roman camomile, which makes 3-methylbutyl angelate a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 169.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl (Z)-2-methylbut-2-enoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H18O2 |
| Inchi Key | ZARFDQHJMNVNLE-UITAMQMPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | Isoamyl angelate, Isoamyl angelic acid, 3-Methylbutyl angelic acid, 3-methylbutyl-angelate, iso-amyl angelate,, isoamyl angelate |
| Esol Class | Soluble |
| Functional Groups | C/C=C(/C)C(=O)OC |
| Compound Name | 2-Butenoic acid, 2-methyl-, 3-methylbutyl ester, (2Z)- |
| Kingdom | Organic compounds |
| Exact Mass | 170.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 170.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H18O2/c1-5-9(4)10(11)12-7-6-8(2)3/h5,8H,6-7H2,1-4H3/b9-5- |
| Smiles | C/C=C(/C)\C(=O)OCCC(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 Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1997.10554246 - 2. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all