Carvacryl acetate
PubChem CID: 80792
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| Compound Synonyms | Carvacryl acetate, 6380-28-5, 5-Isopropyl-o-tolyl acetate, (2-methyl-5-propan-2-ylphenyl) acetate, Carvacrol acetate, Phenol, 2-methyl-5-(1-methylethyl)-, acetate, 2A2BR75B36, 5-Isopropyl-2-methylphenol acetate, NSC-6601, EINECS 228-963-4, AI3-03429, 4395-82-8, DTXSID40863777, NSC 6601, UNII-2A2BR75B36, acetic acid 5-isopropyl-2-methyl-phenyl ester, MFCD00270428, 2-methyl-5-(propan-2-yl)phenyl acetate, Acetic acid, carvacryl-, Acetic acid, carvacryl-,, SCHEMBL247416, DTXCID90812356, NSC6601, CHEBI:179898, OXZSUQJHKQOGOK-UHFFFAOYSA-N, HY-N9503, 5-Isopropyl-2-methylphenyl acetate #, AKOS006227942, FS-10666, DB-254192, CS-0181971, NS00044622, Q27254462, 228-963-4 |
|---|---|
| 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)Occcccc6C))))CC)C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Found in various essential oils |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 198.0 |
| 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-methyl-5-propan-2-ylphenyl) acetate |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.0 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H16O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OXZSUQJHKQOGOK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4166666666666667 |
| Logs | -5.112 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.467 |
| Synonyms | 5-Isopropyl-2-methylphenol acetate, 5-Isopropyl-2-methylphenol acetic acid, 2-Methyl-5-(propan-2-yl)phenyl acetic acid, Carvacryl acetate, carvacrol acetate, carvacrolacetate, carvacryl acetate |
| Esol Class | Soluble |
| Functional Groups | cOC(C)=O |
| Compound Name | Carvacryl acetate |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.015942457142857 |
| Inchi | InChI=1S/C12H16O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h5-8H,1-4H3 |
| Smiles | CC1=C(C=C(C=C1)C(C)C)OC(=O)C |
| Nring | 6.0 |
| 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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