Secondary metabolite: 5-(2-Hydroxyethyl)-2-furanacetic acid
Summary
Molecular formula: C8H10O4
SMILES: OCCc1ccc(o1)CC(=O)OInChI: InChI=1S/C8H10O4/c9-4-3-6-1-2-7(12-6)5-8(10)11/h1-2,9H,3-5H2,(H,10,11)InChIKey: QWLLYAHKDUIWRK-UHFFFAOYSA-N
Chemical classification
Kingdom: Organic compounds
Super class: Organoheterocyclic compoundsClass: Heteroaromatic compounds
Synonymous chemical names:5-(2-hydroxyethyl)-2-furanacetic acid
Chemical structure download

Physicochemical properties
Property name | Tool | Property value |
---|
Molecular weight (g/mol) | RDKit | 170.16 |
Log P | RDKit | 0.44 |
Topological polar surface area (Å2) | RDKit | 70.67 |
Number of hydrogen bond acceptors | RDKit | 3 |
Number of hydrogen bond donors | RDKit | 2 |
Number of carbon atoms | RDKit | 8 |
Number of heavy atoms | RDKit | 12 |
Number of heteroatoms | RDKit | 4 |
Number of nitrogen atoms | RDKit | 0 |
Number of sulfur atoms | RDKit | 0 |
Number of chiral carbon atoms | RDKit | 0 |
Stereochemical complexity | RDKit | 0 |
Number of sp hybridized carbon atoms | RDKit | 0 |
Number of sp2 hybridized carbon atoms | RDKit | 5 |
Number of sp3 hybridized carbon atoms | RDKit | 3 |
Fraction of sp3 hybridized carbon atoms (Fsp3) | RDKit | 0.38 |
Shape complexity | RDKit | 0.38 |
Number of rotatable bonds | SwissADME | 4 |
Number of aliphatic carbocycles | RDKit | 0 |
Number of aliphatic heterocycles | RDKit | 0 |
Number of aliphatic rings | RDKit | 0 |
Number of aromatic carbocycles | RDKit | 0 |
Number of aromatic heterocycles | RDKit | 1 |
Number of aromatic rings | RDKit | 1 |
Total number of rings | RDKit | 1 |
Number of saturated carbocycles | RDKit | 0 |
Number of saturated heterocycles | RDKit | 0 |
Number of saturated rings | RDKit | 0 |
Number of Smallest Set of Smallest Rings (SSSR) | RDKit | 1 |