4-Pentylphenol
PubChem CID: 26975
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| Compound Synonyms | 4-PENTYLPHENOL, 14938-35-3, 4-n-Pentylphenol, 4-Amylphenol, Phenol, 4-pentyl-, 4-n-Amylphenol, p-Pentylphenol, Phenol, p-pentyl-, p-Amylphenol, Amyl p-hydroxybenzene, 4-Pentyl-phenol, 4-N-PENTYL-D11-PHENOL, 1219805-30-7, p-Hydroxy-n-pentylbenzene, p-n-Amylphenol, p-n-pentylphenol, EINECS 239-015-4, BRN 1364424, DTXSID9044164, UNII-40069Q368Q, 1219805-40-9, 1438-35-3, 40069Q368Q, DTXCID7024164, CHEBI:34441, 4-06-00-03370 (Beilstein Handbook Reference), MFCD00020211, SCHEMBL30970, BIDD:ER0050, CHEMBL153388, SGCUT00115, to_000011, UYB80530, UYB80540, Tox21_303837, 4-Pentylphenol, >=98.0% (GC), AKOS000121477, CS-W010828, NCGC00356967-01, AS-15901, DA-60377, DA-70124, CAS-14938-35-3, DB-028993, NS00024890, P0843, Q27116071, 239-015-4 |
|---|---|
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 104.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P17988, P22309, P05412 |
| Iupac Name | 4-pentylphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C11H16O |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZNPSUQQXTRRSBM-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.963 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.715 |
| Compound Name | 4-Pentylphenol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 164.12 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.12 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 164.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5221375999999998 |
| Inchi | InChI=1S/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3 |
| Smiles | CCCCCC1=CC=C(C=C1)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all