Pent-2-en-1-ol
PubChem CID: 15306
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| Compound Synonyms | pent-2-en-1-ol, DTXSID40862700, (E)-2-Penten-1-ol, MFCD00063208, Athylvinylcarbinol, DTXCID40811430, BTSIZIIPFNVMHF-UHFFFAOYSA-N, AKOS028109277, SB83800, SY057288, DB-261387 |
|---|---|
| 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 | CCC=CCO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Description | Trans-2-pentenol 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). Trans-2-pentenol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Trans-2-pentenol can be found in a number of food items such as mandarin orange (clementine, tangerine), green zucchini, garlic, and abiyuch, which makes trans-2-pentenol a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 39.2 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pent-2-en-1-ol |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.9 |
| Superclass | Organic oxygen compounds |
| Subclass | Alcohols and polyols |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O |
| Inchi Key | BTSIZIIPFNVMHF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 2-Pentenol, 2-Penten-1-ol, pent-2-en-1-ol |
| Esol Class | Very soluble |
| Functional Groups | CC=CC, CO |
| Compound Name | Pent-2-en-1-ol |
| Kingdom | Organic compounds |
| 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 | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3 |
| Smiles | CCC=CCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Primary alcohols |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
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