[3-Methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate
PubChem CID: 536453
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| Compound Synonyms | 2,3-Epoxygeranyl acetate, 50727-95-2, [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate, Geranyl acetate, 2,3-epoxy-, HUUKHKAFVDAFIX-UHFFFAOYSA-N, DTXSID201345847, AKOS015906008, [3-Methyl-3-(4-methyl-3-pentenyl)-2-oxiranyl]methyl acetate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 38.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Np Classifier Class | Acyclic monoterpenoids |
| Deep Smiles | CC=O)OCCOC3C)CCC=CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Scaffold Graph Node Level | C1CO1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [3-methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O3 |
| Scaffold Graph Node Bond Level | C1CO1 |
| Inchi Key | HUUKHKAFVDAFIX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2,3-epoxygeranylacetate, geranyl acetate,2,3-epoxy |
| Esol Class | Soluble |
| Functional Groups | CC1OC1(C)C, CC=C(C)C, COC(C)=O |
| Compound Name | [3-Methyl-3-(4-methylpent-3-enyl)oxiran-2-yl]methyl acetate |
| Exact Mass | 212.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 212.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 212.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O3/c1-9(2)6-5-7-12(4)11(15-12)8-14-10(3)13/h6,11H,5,7-8H2,1-4H3 |
| Smiles | CC(=CCCC1(C(O1)COC(=O)C)C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1252695