4-Methoxy-3-(3-methyl-2-butenyl)-benzoic acid
PubChem CID: 641746
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| Compound Synonyms | 4-Methoxy-3-(3-methyl-2-butenyl)-benzoic acid, 4-methoxy-3-(3-methylbut-2-en-1-yl)benzoic acid, benzoic acid, 4-methoxy-3-(3-methyl-2-butenyl)-, 8-Methoxy-2-methyl-2-(4-methyl-pent-3-enyl)-2H-chromen-6-ol, InChI=1/C13H16O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h4,6-8H,5H2,1-3H3,(H,14,15 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 266.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methoxy-3-(3-methylbut-2-enyl)benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C13H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LNNPWZRLQGUTPT-UHFFFAOYSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -3.932 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.918 |
| Compound Name | 4-Methoxy-3-(3-methyl-2-butenyl)-benzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 220.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 220.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.003811999999999 |
| Inchi | InChI=1S/C13H16O3/c1-9(2)4-5-10-8-11(13(14)15)6-7-12(10)16-3/h4,6-8H,5H2,1-3H3,(H,14,15) |
| Smiles | CC(=CCC1=C(C=CC(=C1)C(=O)O)OC)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Bournei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nepeta Hindostana (Plant) Rel Props:Source_db:cmaup_ingredients