Boropinic Acid
PubChem CID: 10682896
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| Compound Synonyms | boropinic acid, (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic Acid, (E)-3-(3-methoxy-4-(3-methylbut-2-enoxy)phenyl)prop-2-enoic acid, CHEMBL218105, SCHEMBL16792175, AKOS009042477, (2e)-3-{3-methoxy-4-[(3-methylbut-2-enyl)oxy]phenyl}prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 342.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O95749, n.a., Q96RI1 |
| Iupac Name | (E)-3-[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C15H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DFEYQZMFSVQTGR-FNORWQNLSA-N |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.032 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.09 |
| Compound Name | Boropinic Acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.723175210526316 |
| Inchi | InChI=1S/C15H18O4/c1-11(2)8-9-19-13-6-4-12(5-7-15(16)17)10-14(13)18-3/h4-8,10H,9H2,1-3H3,(H,16,17)/b7-5+ |
| Smiles | CC(=CCOC1=C(C=C(C=C1)/C=C/C(=O)O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Boronia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all