4-Penten-1-ol
PubChem CID: 13181
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| Compound Synonyms | 4-PENTEN-1-OL, Pent-4-en-1-ol, 821-09-0, 4-Pentenol, 4-Pentenyl alcohol, 2-Allylethyl alcohol, 4-Pentenol-1, 4-Pentene-1-ol, UNII-W0558TQC6F, 1-penten-5-ol, W0558TQC6F, 1-hydroxy-4-pentene, EINECS 212-473-2, MFCD00002975, NSC-97503, CH2=CHCH2CH2CH2OH, AI3-28608, 5-HYDROXY-1-PENTENE-, LQAVWYMTUMSFBE-UHFFFAOYSA-, DTXSID30231562, NSC 97503, 5-hydroxy-1-pentene, 5-Hydroxy-1-pentene, 4-Pentenyl Alcohol, 4-Pentenol, NSC 97503, , 4Pentenol1, Pent4en1ol, 4-penten-1ol, 4penten-1-ol, NSC97503, 4-Penten-1-ol, 99%, DTXCID60154053, AKOS009156637, CS-W011355, FP26820, HY-W010639, SB83778, DB-008422, NS00022815, P1243, 4-Penten-1-ol, purum, >=97.0% (GC), EN300-83252, A840248, 5-Hydroxy-1-pentene, 4-Pentenyl alcohol, 4-Pentenol, Q27292125 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty alcohols |
| Deep Smiles | OCCCC=C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Pentenol, also known as pent-4-en-1-ol, is a member of the class of compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Pentenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Pentenol can be found in black elderberry, which makes pentenol a potential biomarker for the consumption of this food product. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 32.9 |
| Database Name | fooddb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-4-en-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Inchi Key | LQAVWYMTUMSFBE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Allylethyl alcohol, 4-Penten-1-ol, 4-Pentene-1-ol, 4-Pentenol, 4-Pentenol-1, 4-Pentenyl alcohol, CH2=CHCH2CH2CH2OH, pent-4-en-1-ol |
| Esol Class | Very soluble |
| Functional Groups | C=CC, CO |
| Compound Name | 4-Penten-1-ol |
| Exact Mass | 86.0732 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0732 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 86.13 |
| 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/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2 |
| Smiles | C=CCCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Rapa (Plant) Rel Props:Reference:ISBN:9788171360536 - 2. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all