1-Butyl-3,5-dimethylbenzene
PubChem CID: 528693
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| Compound Synonyms | 1-butyl-3,5-dimethylbenzene, 1601-74-7, starbld0006167, 1,3-Dimethyl-5-butyl-benzen, benzene-1,3-dimethyl-5-butyl, 1,3-Dimethyl-5-n-Butylbenzene, Benzene, 1-butyl-3,5-dimethyl, GINMJHHVPMUMGK-UHFFFAOYSA-N, DTXSID401037096, DB-312043 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-butyl-3,5-dimethylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C12H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GINMJHHVPMUMGK-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.491 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.081 |
| Compound Name | 1-Butyl-3,5-dimethylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 162.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 162.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 162.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8720112 |
| Inchi | InChI=1S/C12H18/c1-4-5-6-12-8-10(2)7-11(3)9-12/h7-9H,4-6H2,1-3H3 |
| Smiles | CCCCC1=CC(=CC(=C1)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gentiana Algida (Plant) Rel Props:Source_db:cmaup_ingredients