(E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enal
PubChem CID: 14059043
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | SHEUEEZGXLCROM-WNGRUSNESA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 16.0 |
| Compound Name | (E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E)-5-[(3R)-2,3-dimethyl-3-tricyclo[2.2.1.02,6]heptanyl]-2-methylpent-2-enal |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -3.3489079999999998 |
| Inchi | InChI=1S/C15H22O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,9,11-13H,4,6-8H2,1-3H3/b10-5+/t11?,12?,13?,14-,15?/m1/s1 |
| Smiles | C/C(=C\CC[C@@]1(C2CC3C1(C3C2)C)C)/C=O |
| Xlogp | 3.8 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C15H22O |
- 1. Outgoing r'ship
FOUND_INto/from Santalum Album (Plant) Rel Props:Source_db:cmaup_ingredients