Allyl isobutyrate
PubChem CID: 85071
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Allyl isobutyrate, 15727-77-2, prop-2-enyl 2-methylpropanoate, prop-2-en-1-yl 2-methylpropanoate, Propanoic acid, 2-methyl-, 2-propenyl ester, Isobutyric acid, allyl ester, allylisobutyrate, Isobutyric acid allyl ester, EINECS 239-821-6, 7KM4S9K38D, AI3-21626, DTXSID90166240, PROPANOIC ACID, 2-METHYL-, 2-PROPEN-1-YL ESTER, Allylisobutyrat, Allyl-iso-butyrate, Allyl 2-methylpropanoate #, UNII-7KM4S9K38D, SCHEMBL536216, DTXCID2088731, QAA72777, AKOS006243242, DB-253733, NS00025115, EN300-343188, Q63399004, 239-821-6 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 105.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | prop-2-enyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C7H12O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QNBDJTKBKITRJI-UHFFFAOYSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.699 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.459 |
| Compound Name | Allyl isobutyrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 128.169 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5046601999999998 |
| Inchi | InChI=1S/C7H12O2/c1-4-5-9-7(8)6(2)3/h4,6H,1,5H2,2-3H3 |
| Smiles | CC(C)C(=O)OCC=C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Leibnitzia Anandria (Plant) Rel Props:Source_db:cmaup_ingredients