Isoprenyl acetate
PubChem CID: 78879
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| Compound Synonyms | 3-Methyl-3-butenyl acetate, 3-methylbut-3-enyl acetate, 5205-07-2, isoprenyl acetate, 3-Buten-1-ol, 3-methyl-, acetate, 3-Buten-1-ol, 3-methyl-, 1-acetate, 3-methyl-3-buten-1-yl acetate, 3-Methyl-3-buten-1-ol, acetate, 1-Acetoxy-3-methyl-3-butene, Acetic acid, 3-methylbut-3-enyl ester, 3-methylbut-3-en-1-yl acetate, 962IG82H5B, FEMA NO. 3991, ISOPRENYL ACETATE [FHFI], DTXSID30863504, EINECS 225-996-6, 3-METHYL-3-BUTEN-1-OL ACETATE, EC 225-996-6, 5205-02-7, UNII-962IG82H5B, SCHEMBL1269971, DTXCID40812109, CHEBI:173495, 3-Buten-1-ol,3-methyl-,acetate, 3-Methyl-3-buten- 1-yl acetate, AKOS024434217, NS00006306, Q27271850 |
|---|---|
| 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 | CC=C)CCOC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | It is used as a food additive . |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 116.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbut-3-enyl acetate |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.8 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H12O2 |
| Inchi Key | OCUAPVNNQFAQSM-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3-Buten-1-ol, 3-methyl-, 1-acetate, 3-Buten-1-ol, 3-methyl-, acetate, 3-Methyl-3-buten- 1-yl acetate, 3-Methyl-3-buten-1-ol, acetate, 3-Methyl-3-buten-1-yl acetate, 3-Methylbut-3-en-1-yl acetate, 3-Methylbut-3-enyl acetate, Acetic acid, 3-methylbut-3-enyl ester, 3-Methyl-3-butenyl acetic acid, 3-Methylbut-3-en-1-yl acetic acid, 3-methyl-3-butenylacetate |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C, COC(C)=O |
| Compound Name | Isoprenyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H12O2/c1-6(2)4-5-9-7(3)8/h1,4-5H2,2-3H3 |
| Smiles | CC(=C)CCOC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Annona Montana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2002.9699846