Tropone
PubChem CID: 10881
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| Compound Synonyms | Tropone, 539-80-0, cyclohepta-2,4,6-trien-1-one, 2,4,6-CYCLOHEPTATRIEN-1-ONE, Cycloheptatrienone, Tropon, 2,4,6-Cycloheptatriene-1-one, UNII-CO48X7SUFH, CO48X7SUFH, cyclohepta-2,4,6-trienone, EINECS 208-725-6, MFCD00014331, 2,4,6-cycloheptatrienone, 2,4,6-cycloheptatrien-1-on, DTXSID60202169, 2,4,6-CYCLOHEPTATRIN-1-ONE, Tropone, 97%, SCHEMBL316824, SCHEMBL18727723, DTXCID10124660, AKOS024365345, FC59201, HY-W035904, (2Z,4Z,6Z)-cyclohepta-2,4,6-trienone, DB-052444, CS-0088241, NS00043109, D74673, Q413630, doi:10.14272/QVWDCTQRORVHHT-UHFFFAOYSA-N.1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCC1 |
| Deep Smiles | O=ccccccc7 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Tropones |
| Scaffold Graph Node Level | OC1CCCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohepta-2,4,6-trien-1-one |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbon derivatives |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H6O |
| Scaffold Graph Node Bond Level | O=c1cccccc1 |
| Inchi Key | QVWDCTQRORVHHT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-tropone |
| Esol Class | Very soluble |
| Functional Groups | c=O |
| Compound Name | Tropone |
| Exact Mass | 106.042 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 106.042 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 106.12 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H6O/c8-7-5-3-1-2-4-6-7/h1-6H |
| Smiles | C1=CC=CC(=O)C=C1 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Acorus Calamus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279