Hydrothymoquinone
PubChem CID: 95779
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| Compound Synonyms | Thymohydroquinone, 2217-60-9, Hydrothymoquinone, Thymoquinol, p-Cymene-2,5-diol, 2-methyl-5-propan-2-ylbenzene-1,4-diol, 1,4-Benzenediol, 2-methyl-5-(1-methylethyl)-, 2-Methyl-5-isopropylhydroquinone, Hydroquinone, 5-isopropyl-2-methyl-, NSC 34803, 2-ISOPROPYL-5-METHYLBENZENE-1,4-DIOL, 2,5-DIHYDROXY-P-CYMENE, 2-hydroxythymol, 1C2ICM1R8V, BRN 2084452, 2-methyl-5-(propan-2-yl)benzene-1,4-diol, 2-methyl-5-(1-methylethyl)-1,4-benzenediol, NSC-34803, 2-isopropyl-5-methylhydroquinone, DTXSID70176706, 4-HYDROXY-5-ISOPROPYL-2-METHYLPHENOL, Thymohydrochinon, Thymohydroquinone (I), UNII-1C2ICM1R8V, SCHEMBL69082, p-Cymene-2,5-diol (8CI), CHEMBL4204349, DTXCID1099197, WLN: QR DQ B1 EY1&1, NSC34803, 1, 2-methyl-5-(1-methylethyl)-, AKOS006274324, HY-W196368, 2-isopropyl-5-methyl-benzene-1,4-diol, DA-58560, TS-08837, CS-0259073, NS00115982, EN300-722422, G89072, Z1198148655, 845-524-8, 9J9, IMW |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | CCcccO)ccc6O)))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methyl-5-propan-2-ylbenzene-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OQIOHYHRGZNZCW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | thymohydoro quinone, thymohydro quinone, thymohydroquinone, thymohydroquinone (a), thymoquinol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | Hydrothymoquinone |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| 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/C10H14O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6,11-12H,1-3H3 |
| Smiles | CC1=CC(=C(C=C1O)C(C)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
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