(E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal
PubChem CID: 10900058
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 234.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QCINNYOCRHJODG-GUVYXZIWSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.396 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.733 |
| Compound Name | (E,6S)-2-methyl-6-(4-methylphenyl)hept-2-enal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 216.151 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.151 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 216.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.655008799999999 |
| Inchi | InChI=1S/C15H20O/c1-12-7-9-15(10-8-12)14(3)6-4-5-13(2)11-16/h5,7-11,14H,4,6H2,1-3H3/b13-5+/t14-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CC/C=C(\C)/C=O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Torreya Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients