Acetopropyl alcohol
PubChem CID: 14066
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| Compound Synonyms | 3-Acetyl-1-propanol, 1071-73-4, 5-Hydroxy-2-pentanone, 5-Hydroxypentan-2-one, 3-Acetopropanol, 3-Acetylpropanol, 2-Pentanone, 5-hydroxy-, Acetopropyl alcohol, gamma-Acetopropanol, 4-Oxo-1-pentanol, PROPANOL, 3-ACETYL-, 5-hydroxy-pentan-2-one, gamma-Acetylpropyl alcohol, .gamma.-Acetopropanol, .gamma.-Acetopropyl alcohol, EINECS 213-994-8, MFCD00002961, NSC 19158, NSC 33940, 1-Pentanol-4-one, BRN 1740387, AI3-08030, gamma-Acetopropyl alcohol, .gamma.-Acetylpropyl alcohol, DTXSID30147917, 4-01-00-04006 (Beilstein Handbook Reference), Acetopropyl alcohol-, 3-Acetopropanol (mixture of monomer and dimer), WLN: Q3V1, 3Acetylpropanol, 3Acetopropanol, 3Acetyl1propanol, gammaAcetopropanol, 5Hydroxy2pentanone, 5Hydroxypentan2one, Propanol, 3acetyl, gammaAcetylpropyl alcohol, 5-hydroxy-pentane-2-one, 5-hydroxy-n-pentan-2-one, SCHEMBL53922, 2Pentanone, 5hydroxy (8CI), DTXCID9070408, 2-Pentanone, 5-hydroxy-(8CI), CHEBI:195472, NSC19158, NSC33940, 2Pentanone, 5hydroxy (8CI)(9CI), NSC-19158, NSC-33940, STK400320, AKOS005256534, FA04138, 2-Pentanone, 5-hydroxy-(8CI)(9CI), AS-30674, SY002852, DB-040738, CS-0020001, H0511, NS00023446, EN300-83388, 5-Hydroxy-2-pentanone(mixture of monomer and dimer), Q9357475 |
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| 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, Oxygenated hydrocarbons |
| Deep Smiles | OCCCC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.1 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-hydroxypentan-2-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | -0.4 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Inchi Key | JSHPTIGHEWEXRW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | Acetopropyl alcohol, γ-acetopropanol |
| Esol Class | Highly soluble |
| Functional Groups | CC(C)=O, CO |
| Compound Name | Acetopropyl alcohol |
| Kingdom | Organic compounds |
| 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 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C5H10O2/c1-5(7)3-2-4-6/h6H,2-4H2,1H3 |
| Smiles | CC(=O)CCCO |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Clerodendrum Infortunatum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1024448