1-Hex-5-en-2-yl-4-methylbenzene
PubChem CID: 85871309
Connections displayed (default: 10).
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| Topological Polar Surface Area | 0.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Alpha-curcumene is also known as α-curcumene. Alpha-curcumene is a herb tasting compound and can be found in a number of food items such as pepper (spice), lovage, wild carrot, and rosemary, which makes alpha-curcumene a potential biomarker for the consumption of these food products. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 140.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-hex-5-en-2-yl-4-methylbenzene |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C13H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HAJCPKILGSUXNO-UHFFFAOYSA-N |
| Fcsp3 | 0.3846153846153846 |
| Rotatable Bond Count | 4.0 |
| Synonyms | (+/-)-alpha-Curcumene, &alpha, -curcumene, 1-(1,5-Dimethyl-4-hexenyl)-4-methylbenzene, 2-Heptene, 2-methyl-6-p-tolyl-, AR-curcumene, Benzene, 1-(1,5-dimethyl-4-hexenyl)-4-methyl-, Curcumene |
| Compound Name | 1-Hex-5-en-2-yl-4-methylbenzene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.141 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 174.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 174.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8457178615384606 |
| Inchi | InChI=1S/C13H18/c1-4-5-6-12(3)13-9-7-11(2)8-10-13/h4,7-10,12H,1,5-6H2,2-3H3 |
| Smiles | CC1=CC=C(C=C1)C(C)CCC=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Pimpinella Anisum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piper Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all - 7. Outgoing r'ship
FOUND_INto/from Rosmarinus Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all