1-Phenyl-1,4-butanediol
PubChem CID: 263851
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| Compound Synonyms | 1-phenylbutane-1,4-diol, 4850-50-4, 1-phenyl-1,4-butanediol, NSC98557, 4-phenyl-4-hydroxybutanol, 1-Phenyl-butane-1,4-diol, NCIOpen2_001888, SCHEMBL2316371, OKWLUBCSBVYYTC-UHFFFAOYSA-N, DTXSID701313550, MFCD00030009, NSC-98557, AKOS017516318, DB-363756, G63574 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | OCCCCcccccc6))))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-phenylbutane-1,4-diol |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H14O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | OKWLUBCSBVYYTC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-phenyl-1,4-butanediol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 1-Phenyl-1,4-butanediol |
| Exact Mass | 166.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 166.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 166.22 |
| 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 |
| Inchi | InChI=1S/C10H14O2/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2 |
| Smiles | C1=CC=C(C=C1)C(CCCO)O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Pulegium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643750