3-Isopropyl-6-methylpyrocatechol
PubChem CID: 95873
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| Compound Synonyms | Cymopyrocatechol, 490-06-2, 3-Isopropyl-6-methylpyrocatechol, 3-isopropyl-6-methylbenzene-1,2-diol, p-cymene-2,3-diol, 3-isopropyl-6-methylcatechol, NSC 40567, Pyrocatechol, 2-isopropyl-6-methyl-, BRN 2248022, 93XFQ715UL, 3-methyl-6-propan-2-ylbenzene-1,2-diol, NSC-40567, 1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-, 3-methyl-6-(propan-2-yl)benzene-1,2-diol, 2,3-DIHYDROXY-P-CYMENE, DTXSID10197652, 3-isopropyl-6-methyl-1,2-benzenediol, 2,3-DIHYDROXY-4-ISOPROPYL-1-METHYLBENZENE, 3-METHYL-6-(1-METHYLETHYL)-1,2-BENZENEDIOL, p-Cymene-2,3-diol (7CI,8CI), NSC40567, UNII-93XFQ715UL, SCHEMBL1494556, DTXCID70120143, LYUBXLHGANLIMX-UHFFFAOYSA-N, AKOS006275160, CS-0353716, NS00115983, G83481, EN300-1599484, 1,2-Benzenediol, 3-methyl-6-(1-methylethyl)-(9CI), 622-747-7 |
|---|---|
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 145.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyl-6-propan-2-ylbenzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C10H14O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LYUBXLHGANLIMX-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.696 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.147 |
| Compound Name | 3-Isopropyl-6-methylpyrocatechol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8755640000000002 |
| Inchi | InChI=1S/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3 |
| Smiles | CC1=C(C(=C(C=C1)C(C)C)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all