5-Hydroxypentanal
PubChem CID: 20205
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| Compound Synonyms | 5-HYDROXYPENTANAL, 4221-03-8, Pentanal, 5-hydroxy-, EINECS 224-165-5, MFCD00044411, DTXSID30195039, NSC 62080, NSC-62080, AI3-19935, 5-hydroxy-pentanal, 5-Hydroxyvaleraldehyde, SCHEMBL196890, DTXCID90117530, MN5U8C2789, BCP10790, NSC62080, AKOS006229449, CS-W005564, DS-13348, SY047027, DB-007061, NS00048404, EN300-123851, F19841, Q27460635 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Fatty aldehydes |
| Deep Smiles | OCCCCC=O |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.3 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxypentanal |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | CNRGMQRNYAIBTN-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pentanal (5-hydroxy) |
| Esol Class | Very soluble |
| Functional Groups | CC=O, CO |
| Compound Name | 5-Hydroxypentanal |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| 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/C5H10O2/c6-4-2-1-3-5-7/h4,7H,1-3,5H2 |
| Smiles | C(CCO)CC=O |
| 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 Cupressus Macrocarpa (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2007.10643573