3-Isopropylphenol
PubChem CID: 12059
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| Compound Synonyms | 3-Isopropylphenol, 618-45-1, M-ISOPROPYLPHENOL, m-Cumenol, 3-propan-2-ylphenol, Phenol, m-isopropyl-, Phenol, 3-(1-methylethyl)-, 3-(1-Methylethyl)phenol, 3-(propan-2-yl)phenol, ISOPROPYLPHENOL, META, 3-isopropyl-phenol, MFCD00002301, ERD00478GH, DTXSID0044571, NSC-2209, 3-Isopropylhydroxybenzene, NSC 2209, 3-isopropyl phenol, EINECS 210-551-0, BRN 2040880, UNII-ERD00478GH, AI3-18885, 3-(1-Methylethyl)phenol, Propofol Imp. F (EP), Propofol Impurity F, m-Isopropyl phenol, m-Isopropyl-phenol, meta-isopropylphenol, EINECS 291-826-2, phenol, 3-isopropyl-, Carvacrol derivative, 10, 3-Isopropylphenol, 97%, EC 291-826-2, ISOPROPYLPHENOL, M-, SCHEMBL51528, 4-06-00-03214 (Beilstein Handbook Reference), CHEMBL449684, DTXCID8024571, NSC2209, BDBM248167, Tox21_301558, AKOS000121413, NCGC00255721-01, AS-10581, CAS-618-45-1, PROPOFOL IMPURITY F [EP IMPURITY], NS00002341, EN300-21143, D87686, Q27277323, Z104492878 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | Occcccc6)CC)C |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Cumenes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 98.9 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-propan-2-ylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | VLJSLTNSFSOYQR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 3-isopropylphenol, cumenol<m>, m-cumenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 3-Isopropylphenol |
| Exact Mass | 136.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.089 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 136.19 |
| 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/C9H12O/c1-7(2)8-4-3-5-9(10)6-8/h3-7,10H,1-2H3 |
| Smiles | CC(C)C1=CC(=CC=C1)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Wightii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1211963 - 2. Outgoing r'ship
FOUND_INto/from Tetradium Glabrifolium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.894893