(E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one
PubChem CID: 102441804
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | NCGC00488489-01 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 317.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NMSXSGMHOUHHGP-LMOLBGRBSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.211 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.968 |
| Compound Name | (E,2S)-2-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]-6-methylhept-4-en-3-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.060701 |
| Inchi | InChI=1S/C15H24O2/c1-6-15(5)10-9-14(17-15)12(4)13(16)8-7-11(2)3/h6-8,11-12,14H,1,9-10H2,2-5H3/b8-7+/t12-,14+,15+/m1/s1 |
| Smiles | C[C@@H]([C@@H]1CC[C@](O1)(C)C=C)C(=O)/C=C/C(C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Nidema Boothii (Plant) Rel Props:Source_db:cmaup_ingredients