(4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one
PubChem CID: 11321894
Connections displayed (default: 10).
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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 | 284.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Molecular Formula | C15H20O |
| Prediction Swissadme | 0.0 |
| Inchi Key | MTWLTRIBMFLOIL-OAHLLOKOSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -3.981 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.26 |
| Compound Name | (4S)-3,3,4-trimethyl-4-(4-methylphenyl)cyclopentan-1-one |
| 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 | 0.0 |
| Esol | -3.6166088 |
| Inchi | InChI=1S/C15H20O/c1-11-5-7-12(8-6-11)15(4)10-13(16)9-14(15,2)3/h5-8H,9-10H2,1-4H3/t15-/m1/s1 |
| Smiles | CC1=CC=C(C=C1)[C@]2(CC(=O)CC2(C)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycladus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients