3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one
PubChem CID: 60109071
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| Topological Polar Surface Area | 17.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Bisabola-3,10-dien-2-one is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Bisabola-3,10-dien-2-one can be found in turmeric, which makes bisabola-3,10-dien-2-one a potential biomarker for the consumption of this food product. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
| Nih Violation | False |
| Class | Prenol lipids |
| Xlogp | 4.1 |
| Superclass | Lipids and lipid-like molecules |
| Is Pains | False |
| Subclass | Sesquiterpenoids |
| Molecular Formula | C15H24O |
| Inchi Key | KNOUERLLBMJGLF-LSLKUGRBSA-N |
| Rotatable Bond Count | 4.0 |
| Compound Name | 3-methyl-6-[(2S)-6-methylhept-5-en-2-yl]cyclohex-2-en-1-one |
| Kingdom | Organic compounds |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Inchi | InChI=1S/C15H24O/c1-11(2)6-5-7-13(4)14-9-8-12(3)10-15(14)16/h6,10,13-14H,5,7-9H2,1-4H3/t13-,14?/m0/s1 |
| Smiles | CC1=CC(=O)C(CC1)[C@@H](C)CCC=C(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:fooddb_chem_all