5-Methylfurfuryl alcohol
PubChem CID: 520911
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| Compound Synonyms | 3857-25-8, (5-methylfuran-2-yl)methanol, 5-Methyl-2-furanmethanol, 5-Methylfurfuryl alcohol, (5-Methyl-2-furyl)methanol, 2-Furanmethanol, 5-methyl-, 2-(Hydroxymethyl)-5-methylfuran, 5-methyl-2-furfuryl alcohol, (5-Methyl-furan-2-yl)-methanol, UNII-0JVO5EFA0A, 5-methyl furfuryl alcohol, 0JVO5EFA0A, MFCD00130134, (5-Methylfur-2-yl)-methanol, FEMA NO. 4544, DTXSID30191894, 2-hydroxymethyl-5-methylfuran, SCHEMBL183308, 29668-12-0(unlabelled), (5-Methyl-2-furyl)methanol #, DTXCID70114385, EBA66812, BBL100301, GEO-01839, STK162629, AKOS000248903, DS-4903, FM25637, HY-W087919, SB60866, SDCCGMLS-0065829.P001, (5-Methyl-2-furyl)methanol, AldrichCPR, PD158425, SY046643, Ethylene Terephthalate Cyclic Heptamer-d28, DB-027160, CS-0128749, NS00126066, EN300-106187, Q27236876, Z335244864 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 33.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCC1 |
| Np Classifier Class | Furans |
| Deep Smiles | Ccccco5)CO |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Heteroaromatic compounds |
| Scaffold Graph Node Level | C1CCOC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.9 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (5-methylfuran-2-yl)methanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H8O2 |
| Scaffold Graph Node Bond Level | c1ccoc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOZFDEJGHQWZHU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -0.335 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.065 |
| Synonyms | 5-methyl-2-furfuryl alcohol |
| Esol Class | Highly soluble |
| Functional Groups | CO, coc |
| Compound Name | 5-Methylfurfuryl alcohol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 112.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 112.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 112.13 |
| 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 |
| Esol | 1.2418064000000002 |
| Inchi | InChI=1S/C6H8O2/c1-5-2-3-6(4-7)8-5/h2-3,7H,4H2,1H3 |
| Smiles | CC1=CC=C(O1)CO |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Cyclic polyketides |
- 1. Outgoing r'ship
FOUND_INto/from Hierochloe Odorata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730060108 - 2. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all