Propanoic acid, 2,2-dimethyl-, [(E,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester
PubChem CID: 5366022
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| Compound Synonyms | CYWNSUFRJHLCQT-NXGXIAAHSA-N, Propanoic acid, 2,2-dimethyl-, [(E,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester, (2E,6E)-3,7,11-Trimethyl-2,6,10-dodecatrienyl pivalate # |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 427.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] 2,2-dimethylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C20H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYWNSUFRJHLCQT-NXGXIAAHSA-N |
| Fcsp3 | 0.65 |
| Logs | -6.011 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.369 |
| Compound Name | Propanoic acid, 2,2-dimethyl-, [(E,E)-3,7,11-trimethyl-2,6,10-dodecatrien-1-yl] ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 306.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.679238 |
| Inchi | InChI=1S/C20H34O2/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-22-19(21)20(5,6)7/h10,12,14H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/COC(=O)C(C)(C)C)/C)/C)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients