Methyl 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate
PubChem CID: 11161026
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C14H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CQZKPZSAZXFNFO-UHFFFAOYSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.502 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.903 |
| Compound Name | Methyl 2,4-dihydroxy-6-methyl-3-(3-methylbut-2-enyl)benzoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 250.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8377894666666665 |
| Inchi | InChI=1S/C14H18O4/c1-8(2)5-6-10-11(15)7-9(3)12(13(10)16)14(17)18-4/h5,7,15-16H,6H2,1-4H3 |
| Smiles | CC1=CC(=C(C(=C1C(=O)OC)O)CC=C(C)C)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Alatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Excelsa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lilium Lancifolium (Plant) Rel Props:Source_db:cmaup_ingredients