Spiro[4.5]dec-6-en-8-one, 1,7-dimethyl-4-(1-methylethyl)-
PubChem CID: 573024
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| Compound Synonyms | HBTHUBMUAHAWBC-UHFFFAOYSA-N, 1,8-dimethyl-4-(1-methylethyl)-spiro[4.5]dec-8-en-7-one, 1-Isopropyl-4,8-dimethylspiro[4.5]dec-8-en-7-one #, Spiro[4.5]dec-6-en-8-one, 1,7-dimethyl-4-(1-methylethyl)- |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 16.0 |
| Description | Constituent of carrot (Daucus carota) and Acorus calamus (sweet flag). Acorenone is found in many foods, some of which are carrot, herbs and spices, wild carrot, and root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 326.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-one |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | 4.3 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C15H24O |
| Prediction Swissadme | 0.0 |
| Inchi Key | HBTHUBMUAHAWBC-UHFFFAOYSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.357 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.815 |
| Synonyms | Acorenone |
| Compound Name | Spiro[4.5]dec-6-en-8-one, 1,7-dimethyl-4-(1-methylethyl)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Esol | -3.8303071999999996 |
| Inchi | InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-13H,5-6,8-9H2,1-4H3 |
| Smiles | CC1CCC(C12CC=C(C(=O)C2)C)C(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Cyclohexenones |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:fooddb_chem_all