3-Geranyl-4-methoxybenzoic acid
PubChem CID: 10517475
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| Compound Synonyms | 3-Geranyl-4-methoxybenzoic acid, 246266-38-6, 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzoic acid, Benzoic acid, 3-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-methoxy-, C18H24O3, (E)-3-(3',7'-dimethyl-2',6'-octadienyl)-4-methoxybenzoic acid, (E)-3-(3,7-dimethyl-2,6-octadien-1-yl)-4-methoxybenzoic acid, CHEMBL490664, AKOS022184839, FS-9651, DB-339375 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 5.2 |
| Is Pains | False |
| Molecular Formula | C18H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IHSAYXMNBDVWDA-RIYZIHGNSA-N |
| Fcsp3 | 0.3888888888888889 |
| Rotatable Bond Count | 7.0 |
| Compound Name | 3-Geranyl-4-methoxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 288.173 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 288.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 288.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.333878371428572 |
| Inchi | InChI=1S/C18H24O3/c1-13(2)6-5-7-14(3)8-9-15-12-16(18(19)20)10-11-17(15)21-4/h6,8,10-12H,5,7,9H2,1-4H3,(H,19,20)/b14-8+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1)C(=O)O)OC)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Source_db:cmaup_ingredients