(3-Methylpentyl)benzene
PubChem CID: 521502
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| Compound Synonyms | (3-Methylpentyl)benzene, 1-Phenyl-3-methylpentane, Benzene, (3-methylpentyl)-, 54410-69-4, (3-METHYL-PENTYL)-BENZENE, (3-methylpentyl)-benzene, (3-Methylpentyl)benzene #, DTXSID90871428, AKOS006331696, DB-363748 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 101.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C12H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PVXCNEZDIJHZQB-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.818 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.502 |
| Compound Name | (3-Methylpentyl)benzene |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.3793112 |
| Inchi | InChI=1S/C12H18/c1-3-11(2)9-10-12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3 |
| Smiles | CCC(C)CCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients