4-sec-Butylphenol
PubChem CID: 7453
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| Compound Synonyms | 4-sec-Butylphenol, 99-71-8, p-sec-Butylphenol, 4-(1-Methylpropyl)phenol, 4-(2-Butyl)phenol, Phenol, 4-(1-methylpropyl)-, 4-(Butan-2-yl)phenol, 1-Hydroxy-4-sec-butylbenzene, Phenol, p-sec-butyl-, 4-butan-2-ylphenol, P-(SEC-BUTYL)PHENOL, Phenol, p-(sec-butyl)-, WU4KME5B3X, NSC 2210, EINECS 202-781-5, BRN 1364714, DTXSID7022332, AI3-18887, NSC-2210, MFCD00002375, CHEMBL29398, DTXCID502332, CHEBI:34442, Para Sec Butyl Phenol, CAS-99-71-8, UNII-WU4KME5B3X, 4-s-butylphenol, 4-sec-Butyl-phenol, 4-(sec-Butyl)phenol, p-(1-Methylpropyl)phenol, 4-sec-Butylphenol, 96%, 4-(1-methylpropyl )phenol, SCHEMBL85692, Phenol, 4- (1-methylpropyl)-, NSC2210, AAA09971, (+/-)-4-SEC-BUTYLPHENOL, Tox21_200416, Tox21_300086, BDBM50410505, AKOS000120841, NCGC00164058-01, NCGC00164058-02, NCGC00164058-03, NCGC00254062-01, NCGC00257970-01, BS-23278, B0733, CS-0204829, NS00008994, EN300-20872, D95332, Q27116072, Z104484172, 202-781-5 |
|---|---|
| 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 |
| Deep Smiles | CCCcccccc6))O)))))C |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylpropanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P15207, Q16236, P04637, P19838, P05412 |
| Iupac Name | 4-butan-2-ylphenol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZUTYZAFDFLLILI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.4 |
| Logs | -2.531 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.272 |
| Synonyms | 4-(1-methylpropyl)phenol |
| Esol Class | Soluble |
| Functional Groups | cO |
| Compound Name | 4-sec-Butylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 150.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 150.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.983406563636364 |
| Inchi | InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 |
| Smiles | CCC(C)C1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Limnophila Rugosa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643947