1-Methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene
PubChem CID: 5316213
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| Compound Synonyms | 1-methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene, (R)-2,5,11-Bisabolatriene, 3-methyl-4-[(E)-prop-1-enyl]cyclohexene |
|---|---|
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 15.0 |
| Description | Constituent of the essential oil of Curcuma amada (mango-ginger) and Curcuma xanthorrhiza (Java turmeric). (R)-2,5,11-Bisabolatriene is found in many foods, some of which are herbs and spices, root vegetables, turmeric, and beverages. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 278.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Xlogp | 5.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XISBISVWIJDEQH-UHFFFAOYSA-N |
| Fcsp3 | 0.6 |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-methyl-4-[(E)-prop-1-enyl]cyclohexene, beta-Curcumene, 3-Methyl-4-[(e)-prop-1-enyl]cyclohexene |
| Compound Name | 1-Methyl-4-(6-methylhept-6-en-2-yl)cyclohexa-1,4-diene |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Esol | -3.9522133999999998 |
| Inchi | InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h8,11,14H,1,5-7,9-10H2,2-4H3 |
| Smiles | CC1=CCC(=CC1)C(C)CCCC(=C)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Sesquiterpenoids |
- 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 Melissa Officinalis (Plant) Rel Props:Source_db:fooddb_chem_all