trans-1-Phenyl-1-pentene
PubChem CID: 5370618
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| Compound Synonyms | trans-1-Phenyl-1-pentene, 16002-93-0, Pentenylbenzene, 1-Pentenylbenzene, [(E)-pent-1-enyl]benzene, Benzene, (1E)-1-penten-1-yl-, 826-18-6, Benzene, 1-pentenyl-, 1-Pentene, 1-phenyl-, 1-Phenylpentene, (1E)-1-Pentenylbenzene, (E)-Pent-1-en-1-ylbenzene, 1-Phenyl-1-pentene, 52181-77-8, pent-1-en-1-ylbenzene, (e)-1-phenyl-1-pentene, EINECS 212-553-7, EINECS 257-711-6, (E)-pent-1-enylbenzene, (1E)-1-Penten-1-ylbenzene, [(1E)-pent-1-en-1-yl]benzene, AKOS024262867, NS00122832 |
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| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 11.0 |
| Description | Pentenylbenzene is a member of the class of compounds known as styrenes. Styrenes are organic compounds containing an ethenylbenzene moiety. Pentenylbenzene can be found in wild celery, which makes pentenylbenzene a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-pent-1-enyl]benzene |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Xlogp | 3.9 |
| Superclass | Benzenoids |
| Subclass | Styrenes |
| Molecular Formula | C11H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHMYONNPZWOTKW-VMPITWQZSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -2.221 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.655 |
| Synonyms | (1E)-1-Pentenylbenzene, 1-Pentene, 1-phenyl-, 1-pentenylbenzene, Benzene, 1-pentenyl-, Benzene, 1-pentenyl-, trans, trans-1-Phenyl-1-pentene |
| Compound Name | trans-1-Phenyl-1-pentene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 146.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 146.11 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 146.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -3.6738809636363636 |
| Inchi | InChI=1S/C11H14/c1-2-3-5-8-11-9-6-4-7-10-11/h4-10H,2-3H2,1H3/b8-5+ |
| Smiles | CCC/C=C/C1=CC=CC=C1 |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Taxonomy Direct Parent | Styrenes |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligusticum Brachylobum (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Chuanxiong (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligusticum Elatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Ligusticum Jeholense (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ligusticum Lucidum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ligusticum Porteri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Ligusticum Scoticum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Ligusticum Tenuissimum (Plant) Rel Props:Reference: