4-(2-Hydroxypropan-2-yl)benzoic acid
PubChem CID: 226122
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| Compound Synonyms | 4-(2-hydroxypropan-2-yl)benzoic acid, 3609-50-5, 4-(2-Hydroxy-2-propyl)benzoic Acid, 4-(1-Hydroxy-1-methylethyl)benzoic acid, p-(1-Hydroxy-1-methylethyl)benzoic acid, MFCD02185844, DTXSID40280288, Benzoic acid, 4-(1-hydroxy-1-methylethyl)-, NSC16263, 4-(2-Hydroxy-2-propyl)benzoicAcid, SCHEMBL107049, DTXCID90231442, 4-(2-hydroxypropan-2-yl)benzoate, NSC-16263, STL477782, AKOS005266500, AS-11315, DA-06443, SY020183, 4-(1-hydroxy-1-methyl-ethyl)benzoic acid, 4-(1-hydroxy-1-methyl-ethyl)-benzoic acid, 4-(1-Hydroxy-1-methylethyl)benzoic acid #, CS-0130641, EN300-3001803, AE-562/43287098, 4-(2-Hydroxypropan-2-yl)benzoic Acid, NSC 16263, , Z1198159906 |
|---|---|
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 190.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxypropan-2-yl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C10H12O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SLFZJKUFAVHARP-UHFFFAOYSA-N |
| Fcsp3 | 0.3 |
| Logs | -2.402 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.165 |
| Compound Name | 4-(2-Hydroxypropan-2-yl)benzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 180.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 180.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 180.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3763970615384613 |
| Inchi | InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12) |
| Smiles | CC(C)(C1=CC=C(C=C1)C(=O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asclepias Speciosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lysimachia Clethroides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mimosa Tenuiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Paeonia Delavayi (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senna Sophera (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Thalictrum Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Trapa Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients