4,7-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-one
PubChem CID: 5316902
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| Compound Synonyms | 4,7-Dimethyltetral-1-one, 28449-86-7, 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one, 4,7-dimethyl-1,2,3,4-tetrahydronaphthalen-1-one, (S)-11,12,13-Trinor-7-calamenone, 16-Dimethyl-4-keto-tetrahydronaphthalene, 4,7-Dimethyl-1-tetralone, SCHEMBL13383481, CHEBI:197199, SQESYXTWWGWCFK-UHFFFAOYSA-N, DBA44986, AKOS004119755, 4,7-Dimethyl-3,4-dihydronaphthalen-1(2H)-one, EN300-3055140, 862-003-0 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | Constituent of Cyperus rotundus (nutgrass). xi-11,12,13-Trinor-7-calamenone is found in root vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 209.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one |
| Prediction Hob | 0.0 |
| Class | Tetralins |
| Xlogp | 2.7 |
| Superclass | Benzenoids |
| Molecular Formula | C12H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQESYXTWWGWCFK-UHFFFAOYSA-N |
| Fcsp3 | 0.4166666666666667 |
| Rotatable Bond Count | 0.0 |
| Compound Name | 4,7-Dimethyl-1,2,3,4-tetrahydronaphthalen-1-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 174.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -2.975445061538462 |
| Inchi | InChI=1S/C12H14O/c1-8-3-5-10-9(2)4-6-12(13)11(10)7-8/h3,5,7,9H,4,6H2,1-2H3 |
| Smiles | CC1CCC(=O)C2=C1C=CC(=C2)C |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Tetralins |
- 1. Outgoing r'ship
FOUND_INto/from Cyperus Rotundus (Plant) Rel Props:Source_db:cmaup_ingredients