4-Hydroxy-2-Butanone
PubChem CID: 111509
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Hydroxy-2-butanone, 4-Hydroxybutan-2-one, 590-90-9, 2-Butanone, 4-hydroxy-, Methylolacetone, 3-Oxo-1-butanol, 3-Oxobutanol, 3-Ketobutan-1-ol, Monomethylolacetone, 4-Butanol-2-one, UNII-TCM0BJ44MF, CH3C(O)CH2CH2OH, 4H2B compound, 2-Hydroxyethyl methyl ketone, NSC 41219, EINECS 209-693-6, MFCD00059005, NSC-41219, TCM0BJ44MF, AI3-11747, DTXSID4060442, CHEBI:41268, EC 209-693-6, 4-Hydroxy-2-?butanone, 4-hydroxy-butan-2-one, 3Oxobutanol, 3-ketobutanol, 3Ketobutan1ol, 3Oxo1butanol, 4Butanol2one, 4Hydroxybutan2one, 4-hydroxy butanone, 2Butanone, 4hydroxy, 1-hydroxy-3-butanone, 4-oxidanylbutan-2-one, 1d7j, 1 -hydroxy-3-butanone, ghl.PD_Mitscher_leg0.412, methyl beta-hydroxyethyl ketone, 4-Hydroxy-2-butanone, 95%, DTXCID2042519, NSC41219, BBL028076, STL372661, AKOS009156643, DB04094, SB83766, BUQ, FH153648, PD006484, SY002849, CS-0044370, H0584, NS00004522, EN300-84982, A832151, Q27094939, Z906206900 |
|---|---|
| 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 alcohols |
| Deep Smiles | CC=O)CCO |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 49.5 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxybutan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H8O2 |
| Inchi Key | LVSQXDHWDCMMRJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 4-hydroxy-2-butanone |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | 4-Hydroxy-2-Butanone |
| Exact Mass | 88.0524 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 88.0524 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 88.11 |
| 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/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3 |
| Smiles | CC(=O)CCO |
| 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 Stevia Rebaudiana (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3298