2-Isopropyl-8-methylphenanthrene-3,4-dione
PubChem CID: 135872
Connections displayed (default: 10).
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| Compound Synonyms | Ro 09-0680, 87112-49-0, 2-Isopropyl-8-methylphenanthrene-3,4-dione, 8-methyl-2-propan-2-ylphenanthrene-3,4-dione, 3,4-Phenanthrenedione, 8-methyl-2-(1-methylethyl)-, Ro-09-0680, DTXSID20236142, AKOS040749311, HY-111247, RO-090680, CS-0034756 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 460.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-methyl-2-propan-2-ylphenanthrene-3,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C18H16O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLTQYODWMZBDPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Logs | -6.603 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.856 |
| Compound Name | 2-Isopropyl-8-methylphenanthrene-3,4-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 264.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4540088 |
| Inchi | InChI=1S/C18H16O2/c1-10(2)15-9-12-7-8-13-11(3)5-4-6-14(13)16(12)18(20)17(15)19/h4-10H,1-3H3 |
| Smiles | CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agathosma Thymifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Amaranthus Hybr (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asphodeline Tenuior (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bothriocline Longipes (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Euphorbia Sancta (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Glycine Falcata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Glycyrrhiza Triphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Iris Hoogiana (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Metzgeria Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Picradeniopsis Pringlei (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Senecio Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients