2-Isopropyl-5-methylanisole
PubChem CID: 14104
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| Compound Synonyms | 2-Isopropyl-5-methylanisole, 1076-56-8, Thymol methyl ether, O-Methylthymol, Thymyl methyl ether, 1-Isopropyl-2-methoxy-4-methylbenzene, Methyl thymyl ether, 3-Methoxy-p-cymene, 4-Isopropyl-3-methoxytoluene, Methyl thymol ether, Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-, Methylthymol, o-, ANISOLE, 2-ISOPROPYL-5-METHYL-, 2-methoxy-4-methyl-1-propan-2-ylbenzene, 1-Methyl-3-methoxy-4-isopropylbenzene, Benzene,2-methoxy-4-methyl-1-(1-methylethyl)-, FEMA No. 3436, methylthymol, 2-methoxy-4-methyl-1-(propan-2-yl)benzene, 2-Methoxy-4-methyl-1-(1-methylethyl)benzene, Thymol methyl, thymol Me ether, EINECS 214-063-9, NSC 404221, BRN 2042889, VTE0C4390U, DTXSID5047617, AI3-03431, NSC-404221, 3-METHOXY-PARA-CYMENE, DTXCID3027617, 4-06-00-03335 (Beilstein Handbook Reference), 2-ISO PROPYL-5-METHYLANISOLE, 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE [FHFI], UNII-VTE0C4390U, thymyl methyl oxide, Methyl THYMYL oxide, starbld0009587, Thymol derivative, 21, Fema3436, :2-Isopropyl-5-methylanisole, SCHEMBL196752, 2-Isopropyl-5-methyl-Anisole, CHEMBL2424841, CHEBI:167336, BDBM248170, Tox21_302575, MFCD01674973, NSC404221, AKOS015914183, Thymol methyl ether (= methyl thymol), NCGC00256877-01, FI165989, LS-13985, CAS-1076-56-8, CS-0335474, I0996, NS00012741, 1-Methyl-3-methoxy-4-isopropylbenzene, 98%, 1-METHYL-3-METHOXY-4-ISOPROPYL BENZENE, 2-Methoxy-4-methyl-1-(1-methylethyl)-Benzene, D91215, Q27292012, 1-Isopropyl-2-methoxy-4-methylbenzene, analytical standard, 214-063-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | COcccC)ccc6CC)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Naturally occurring, e.g. in oil of sea fennel (Crithmum maritimum) and Citrus subspecies Thymol methyl ether is found in many foods, some of which are lime, sweet basil, pot marjoram, and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 131.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methoxy-4-methyl-1-propan-2-ylbenzene |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H16O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LSQXNMXDFRRDSJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4545454545454545 |
| Logs | -3.828 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.87 |
| Synonyms | 1-Isopropyl-2-methoxy-4-methylbenzene, 1-Methyl-3-methoxy-4-isopropylbenzene, 2-Isopropyl-5-methyl-anisole, 2-Isopropyl-5-methylanisole, 2-Methoxy-4-methyl-1-(1-methylethyl)-benzene, 2-Methoxy-4-methyl-1-(1-methylethyl)benzene, 3-Methoxy-p-cymene, 4-Isopropyl-3-methoxytoluene, 4-methoxyphenylglyoxal, Anisole, 2-isopropyl-5-methyl-, Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-, Methyl thymol ether, Methyl THYMYL ether, Methyl THYMYL oxide, Methylthymol, Methylthymol, o-, O-methylthymol, Thymol me ether, Thymol methyl, Thymol methyl ether, Thymol methyl ether (= methyl thymol), Thymyl methyl ether, THYMYL methyl oxide, 3-Methoxy-P-cymene, 4-Methoxyphenylglyoxal, Methyl thymyl ether, Methyl thymyl oxide, O-Methylthymol, methyl thymyl ether, o-methylthymol, thymol (methyl ether), thymol methyl eter, thymol methyl ether, thymol methyl ether a, thymol methyl ether*, thymol methylether, thymol,methyl ether, thymol-methyl ether, thymolmethylether, thymyl methyl ether, thymyl methylether |
| Esol Class | Soluble |
| Functional Groups | cOC |
| Compound Name | 2-Isopropyl-5-methylanisole |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.4588375999999994 |
| Inchi | InChI=1S/C11H16O/c1-8(2)10-6-5-9(3)7-11(10)12-4/h5-8H,1-4H3 |
| Smiles | CC1=CC(=C(C=C1)C(C)C)OC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aromatic monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
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FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 124. Outgoing r'ship
FOUND_INto/from Thymbra Capitata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1489 - 125. Outgoing r'ship
FOUND_INto/from Thymus Fedtschenkoi (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 126. Outgoing r'ship
FOUND_INto/from Thymus Kotschyanus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1030456 - 127. Outgoing r'ship
FOUND_INto/from Thymus Linearis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935071 - 128. Outgoing r'ship
FOUND_INto/from Thymus Migricus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1036 - 129. Outgoing r'ship
FOUND_INto/from Thymus Pulegioides (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644041 - 130. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 131. Outgoing r'ship
FOUND_INto/from Thymus Serpyllum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2068 - 132. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 133. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643983 - 134. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 135. Outgoing r'ship
FOUND_INto/from Triadica Sebifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 136. Outgoing r'ship
FOUND_INto/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 137. Outgoing r'ship
FOUND_INto/from Valeriana Jatamansi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 138. Outgoing r'ship
FOUND_INto/from Valeriana Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 139. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.935073 - 140. Outgoing r'ship
FOUND_INto/from Zataria Multiflora (Plant) Rel Props:Reference:https://doi.org/10.1002/1099-1026(200011/12)15:6<373::aid-ffj923>3.0.co;2-9 - 141. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1487343