Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
PubChem CID: 16864
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester, 3,7-dimethylocta-2,6-dienyl 2-methylpropanoate, DTXSID00859717, AKOS028109416, (Z)-3,7-dimethylocta-2,6-dienyl isobutyrate, 3,7-dimethylocta-2,6-dien-1-yl 2-methylpropanoate |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 268.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,7-dimethylocta-2,6-dienyl 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C14H24O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OGJYXQFXLSCKTP-UHFFFAOYSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.376 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.405 |
| Compound Name | Propanoic acid, 2-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 224.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 224.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 224.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9693327999999997 |
| Inchi | InChI=1S/C14H24O2/c1-11(2)7-6-8-13(5)9-10-16-14(15)12(3)4/h7,9,12H,6,8,10H2,1-5H3 |
| Smiles | CC(C)C(=O)OCC=C(C)CCC=C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients