3-Oxosapriparaquinone
PubChem CID: 620948
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| Compound Synonyms | 3-Oxosapriparaquinone, 119139-56-9, 4-hydroxy-7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione, BLNJUMJBWJMCEB-UHFFFAOYSA-N, AKOS040763457, FS-7563, 3-Hydroxy-2-isopropyl-6-methyl-5-(4-methyl-3-oxopentyl)naphthoquinone #, 1,4-Naphthalenedione, 3-hydroxy-6-methyl-2-(1-methylethyl)-5-(4-methyl-3-oxopentyl)-, 3-Hydroxy-2-isopropyl-6-methyl-5-(4-methyl-3-oxopentyl)naphthalene-1,4-dione |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-7-methyl-8-(4-methyl-3-oxopentyl)-3-propan-2-ylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BBKFYSFJEKCZAH-UHFFFAOYSA-N |
| Fcsp3 | 0.45 |
| Logs | -4.033 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.646 |
| Compound Name | 3-Oxosapriparaquinone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8164296000000006 |
| Inchi | InChI=1S/C20H24O4/c1-10(2)15(21)9-8-13-12(5)6-7-14-17(13)20(24)19(23)16(11(3)4)18(14)22/h6-7,10-11,22H,8-9H2,1-5H3 |
| Smiles | CC1=C(C2=C(C=C1)C(=C(C(=O)C2=O)C(C)C)O)CCC(=O)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taiwania Cryptomerioides (Plant) Rel Props:Source_db:cmaup_ingredients