3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one
PubChem CID: 118721520
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| Compound Synonyms | CHEMBL3356401 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 357.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.1 |
| Molecular Formula | C20H36O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSFGMLXYFVQJCV-QNZPCDNOSA-N |
| Fcsp3 | 0.85 |
| Logs | -6.451 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.705 |
| Compound Name | 3-methyl-2-[(3R,7R)-3,7,11-trimethyldodecyl]-2H-furan-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.272 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 308.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.468237199999999 |
| Inchi | InChI=1S/C20H36O2/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-18(5)14-20(21)22-19/h14-17,19H,6-13H2,1-5H3/t16-,17-,19?/m1/s1 |
| Smiles | CC1=CC(=O)OC1CC[C@H](C)CCC[C@H](C)CCCC(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caulerpa Racemosa (Plant) Rel Props:Source_db:cmaup_ingredients