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Thymol acetate

PubChem CID: 68252

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Compound Synonyms Thymol acetate, Thymyl acetate, 528-79-0, Acetylthymol, O-Acetylthymol, Thymol, acetate, Acetyl thymol, (5-methyl-2-propan-2-ylphenyl) acetate, Phenol, 5-methyl-2-(1-methylethyl)-, acetate, EINECS 208-442-8, 6I29126I5V, NSC 406522, NSC-406522, Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate, THYMOL ACETATE [MI], AI3-03427, CHEBI:9583, DTXSID40862124, (2-isopropyl-5-methyl-phenyl) acetate, 5-methyl-2-(propan-2-yl)phenyl acetate, UNII-6I29126I5V, Thymol derivative, 17, SCHEMBL250091, CHEMBL3343661, DTXCID50810934, BDBM248169, HMS1728G14, 2-Isopropyl-5-methylphenol acetate, MFCD02149365, NSC406522, 2-Isopropyl-5-methylphenyl acetate #, NS00013240, C09909, G26065, EN300-22486452, Q27108438, 208-442-8
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Menthane monoterpenoids
Deep Smiles CC=O)OcccC)ccc6CC)C
Heavy Atom Count 14.0
Classyfire Class Prenol lipids
Description 2-isopropyl-5-methylphenol acetate is a member of the class of compounds known as aromatic monoterpenoids. Aromatic monoterpenoids are monoterpenoids containing at least one aromatic ring. 2-isopropyl-5-methylphenol acetate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 2-isopropyl-5-methylphenol acetate can be found in common thyme and pot marjoram, which makes 2-isopropyl-5-methylphenol acetate a potential biomarker for the consumption of these food products.
Scaffold Graph Node Level C1CCCCC1
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 198.0
Database Name cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name (5-methyl-2-propan-2-ylphenyl) acetate
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.0
Gsk 4 400 Rule True
Molecular Formula C12H16O2
Scaffold Graph Node Bond Level c1ccccc1
Prediction Swissadme 1.0
Inchi Key WFMIUXMJJBBOGJ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4166666666666667
Logs -3.31
Rotatable Bond Count 3.0
Logd 3.115
Synonyms 2-Isopropyl-5-methylphenyl acetate, Acetyl thymol, Acetylthymol, O-acetylthymol, Phenol, 5-methyl-2-(1-methylethyl)-, 1-acetate, Phenol, 5-methyl-2-(1-methylethyl)-, acetate, Thimyl acetate, Thymol acetate, Thymol, acetate, Thymyl acetate, thymol acetate, thymyl acetate, thymyl acetate, thymyl acetate*
Esol Class Soluble
Functional Groups cOC(C)=O
Compound Name Thymol acetate
Prediction Hob Swissadme 1.0
Exact Mass 192.115
Formal Charge 0.0
Monoisotopic Mass 192.115
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 192.25
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
Esol -3.3750424571428566
Inchi InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h5-8H,1-4H3
Smiles CC1=CC(=C(C=C1)C(C)C)OC(=O)C
Nring 1.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Monoterpenoids

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