2-Formyl-3,5-dihydroxy-4-methylbenzoic acid
PubChem CID: 15726673
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| Compound Synonyms | Funiculosic acid, 2-formyl-3,5-dihydroxy-4-methylbenzoic acid, 87LI61073Z, UNII-87LI61073Z, 3,5-Dihydroxy-2-formyl-4-methylbenzoic acid, 51264-36-9, Benzoic acid, 2-formyl-3,5-dihydroxy-4-methyl-, Funiculosate, CHEBI:220448, 2-Formyl-3,5-dihydroxy-4-methylbenzoate, 2-ormyl-3,5-dihydroxy-4-methylbenzoic acid, Q27896916 |
|---|---|
| Topological Polar Surface Area | 94.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 14.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 239.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-formyl-3,5-dihydroxy-4-methylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C9H8O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PZYGVOINJXUCCU-UHFFFAOYSA-N |
| Fcsp3 | 0.1111111111111111 |
| Logs | -1.607 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.805 |
| Compound Name | 2-Formyl-3,5-dihydroxy-4-methylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 196.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.037 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 196.16 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9469224571428572 |
| Inchi | InChI=1S/C9H8O5/c1-4-7(11)2-5(9(13)14)6(3-10)8(4)12/h2-3,11-12H,1H3,(H,13,14) |
| Smiles | CC1=C(C=C(C(=C1O)C=O)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clibadium Microcephalum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Globularia Nudicaulis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Helianthus Pumilus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Leucas Aspera (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Schkuhria Anthemoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Stemona Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients