Methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate
PubChem CID: 25058114
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| Compound Synonyms | methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate, CHEBI:66709, methyl 3,4-dihydroxy-5-(3-methylbut-2-en-1-yl)benzoate, CHEMBL499225, DTXSID501211728, 1046466-81-2, methyl 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoate, Q27135331, Methyl 3,4-dihydroxy-5-(3-methyl-2-buten-1-yl)benzoate |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 294.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 3,4-dihydroxy-5-(3-methylbut-2-enyl)benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C13H16O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZVMALUVLYJRPEZ-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.781 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.921 |
| Compound Name | Methyl 3,4-dihydroxy-5-(3'-methyl-2'-butenyl)benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 236.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 236.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1857318705882354 |
| Inchi | InChI=1S/C13H16O4/c1-8(2)4-5-9-6-10(13(16)17-3)7-11(14)12(9)15/h4,6-7,14-15H,5H2,1-3H3 |
| Smiles | CC(=CCC1=C(C(=CC(=C1)C(=O)OC)O)O)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all