3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one
PubChem CID: 162880335
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| Topological Polar Surface Area | 37.3 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 321.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C13H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LWWWERIIOIAWQK-VUHVRTRXSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -2.161 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.602 |
| Compound Name | 3-[(E,3R)-3-hydroxybut-1-enyl]-2,4,4-trimethylcyclohex-2-en-1-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 208.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 208.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 208.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1649662 |
| Inchi | InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h5-6,9,14H,7-8H2,1-4H3/b6-5+/t9-/m1/s1 |
| Smiles | CC1=C(C(CCC1=O)(C)C)/C=C/[C@@H](C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jacaranda Caucana (Plant) Rel Props:Source_db:cmaup_ingredients