4-Ipomeanol
PubChem CID: 36284
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| Compound Synonyms | 4-Ipomeanol, 32954-58-8, IPOMEANOL, 1-Pentanone, 1-(3-furanyl)-4-hydroxy-, 1-(furan-3-yl)-4-hydroxypentan-1-one, CCRIS 705, 1-(3-Furyl)-4-hydroxy-1-pentanone, HSDB 3498, (+/-)-4-Ipomeanol, UNII-URT1FLO407, 1-(beta-Furyl)-4-hydroxypentanone, NSC349438, 1-(3-Furyl)-4-hydroxy-4-pentanone, Pentanone, 1-(3-furyl)-4-hydroxy-, NSC 644432, 1-Pentanone, 1-(3-furyl)-4-hydroxy-, 55659-41-1, NSC 349438, NSC 644433, NSC-349438, URT1FLO407, CHEMBL1743358, 1-Pentanone, 1-(3-furanyl)-4-hydroxy-, (+/-)-, 36878-93-0, 1-(3-Furyl)-4-hydroxypentanone, (+-)-4-ipomeanol, (+-)-isomer of 4-ipomeanol, 4Ipomeanol, NSC644432, NSC644433, 1(3Furyl)4hydroxypentanone, SCHEMBL61911, 1(3Furyl)4hydroxy1pentanone, 3-(4-Hydroxypentanoyl)furan, 1(betaFuryl)4hydroxypentanone, Pentanone, 1(3furyl)4hydroxy, 1Pentanone, 1(3furyl)4hydroxy, DTXSID10866492, 1Pentanone, 1(3furanyl)4hydroxy, CHEBI:173764, BDBM50418090, AKOS006279860, 1-(3-furyl)-4-hydroxy-pentan-1-one, 1-(uran-3-yl)-4-hydroxypentan-1-one, 1-(3-Furyl)-4-hydroxy-1-pentanone #, NCI60_003112, PD011914, NS00125016, 1-(3-Furanyl)-4-hydroxy-1-pentanone, 9CI, Q27291230, 1-(3-Furanyl)-4-hydroxy-1-pentanone, 1-(3-Furyl)-4-hydroxy-1-pentanone, Ipomeanol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 50.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Deep Smiles | CCCCC=O)ccocc5))))))))O |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(furan-3-yl)-4-hydroxypentan-1-one |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 0.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H12O3 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Inchi Key | RJYQLMILDVERHH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-(3-Furanyl)-4-hydroxy-1-pentanone, 9ci, 3-(4-Hydroxypentanoyl)furan, NSC 349438, (+-)-4-Ipomeanol, 1-(3-Furyl)-4-hydroxypentanone, (+-)-Isomer OF 4-ipomeanol, 4-Ipomeanol, 4-ipomeanol, ipomeanol |
| Esol Class | Very soluble |
| Functional Groups | CO, cC(C)=O, coc |
| Compound Name | 4-Ipomeanol |
| Kingdom | Organic compounds |
| Exact Mass | 168.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 168.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H12O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-7,10H,2-3H2,1H3 |
| Smiles | CC(CCC(=O)C1=COC=C1)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Aryl alkyl ketones |
- 1. Outgoing r'ship
FOUND_INto/from Dioscorea Alata (Plant) Rel Props:Reference:ISBN:9780387706375; ISBN:9788172362300 - 2. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:ISBN:9788172360481