o-(1-Propylpentyl)phenol
PubChem CID: 3015923
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| Compound Synonyms | o-(1-Propylpentyl)phenol, 37631-10-0, EINECS 253-574-1, SCHEMBL177521, 2-(OCTAN-4-YL)PHENOL, DTXSID40958677, RBSPWYFBQCZMNZ-UHFFFAOYSA-N, NS00002536 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCcccccc6O)))))))CCC |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Phenols |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | 1-hydroxy-4-unsubstituted benzenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 155.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-octan-4-ylphenol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H22O |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | RBSPWYFBQCZMNZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2-(octan-4-yl)phenol |
| Esol Class | Moderately soluble |
| Functional Groups | cO |
| Compound Name | o-(1-Propylpentyl)phenol |
| Exact Mass | 206.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 206.32 |
| 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 |
| Inchi | InChI=1S/C14H22O/c1-3-5-9-12(8-4-2)13-10-6-7-11-14(13)15/h6-7,10-12,15H,3-5,8-9H2,1-2H3 |
| Smiles | CCCCC(CCC)C1=CC=CC=C1O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Trachyspermum Ammi (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1509735