2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate
PubChem CID: 5367751
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| Compound Synonyms | 2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate, QQSQGJPTALGCLH-VMPITWQZSA-N, 2-hydroxy 2-methyl 3-butenyl angelate, 2-Hydroxy-2-methyl-3-butenyl (2E)-2-methyl-2-butenoate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | C/C=C/C=O)OCCC=C))O)C)))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (2-hydroxy-2-methylbut-3-enyl) (E)-2-methylbut-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H16O3 |
| Inchi Key | QQSQGJPTALGCLH-VMPITWQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 2-hydroxy-2-methyl-3-butenyl angelate |
| Esol Class | Very soluble |
| Functional Groups | C/C=C(C)C(=O)OC, C=CC, CO |
| Compound Name | 2-Hydroxy-2-methyl-but-3-enyl 2-methyl-2(Z)-butenoate |
| Exact Mass | 184.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 184.23 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H16O3/c1-5-8(3)9(11)13-7-10(4,12)6-2/h5-6,12H,2,7H2,1,3-4H3/b8-5+ |
| Smiles | C/C=C(\C)/C(=O)OCC(C)(C=C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2003.9712073