3-Phenylpentane
PubChem CID: 14527
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| Compound Synonyms | (1-Ethylpropyl)benzene, 1196-58-3, 3-PHENYLPENTANE, pentan-3-ylbenzene, Benzene, (1-ethylpropyl)-, RX6MN973H3, (3-AMYL)BENZENE, NSC 98354, NSC-98354, (1-ethyl-propyl)-benzene, 3-phenyl-pentane, NSC98354, 1-ethylpropylbenzene, MFCD00048663, Benzene, (1-ethylpropyl)- (8CI)(9CI), UNII-RX6MN973H3, DTXSID70152520, CHEBI:167085, AKOS017343211, CS-0335049, E0305, NS00095916, T71625, 621-440-5 |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.2 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentan-3-ylbenzene |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C11H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PBWHJRFXUPLZDS-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -4.477 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.152 |
| Compound Name | 3-Phenylpentane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 148.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 148.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 148.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6800801636363634 |
| Inchi | InChI=1S/C11H16/c1-3-10(4-2)11-8-6-5-7-9-11/h5-10H,3-4H2,1-2H3 |
| Smiles | CCC(CC)C1=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