(R,S)-4-p-Tolyl-pentan-2-one
PubChem CID: 42077474
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| Compound Synonyms | (R,S)-4-p-Tolyl-pentan-2-one, DTXSID101292108, (4S)-4-(4-Methylphenyl)-2-pentanone, 69657-27-8 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4S)-4-(4-methylphenyl)pentan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C12H16O |
| Prediction Swissadme | 0.0 |
| Inchi Key | QPTHNVGZXBEQOJ-JTQLQIEISA-N |
| Fcsp3 | 0.4166666666666667 |
| Logs | -3.07 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.818 |
| Compound Name | (R,S)-4-p-Tolyl-pentan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 176.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.670244261538461 |
| Inchi | InChI=1S/C12H16O/c1-9-4-6-12(7-5-9)10(2)8-11(3)13/h4-7,10H,8H2,1-3H3/t10-/m0/s1 |
| Smiles | CC1=CC=C(C=C1)[C@@H](C)CC(=O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Kwangsiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Curcuma Phaeocaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients