4-Geranyloxybenzoic acid
PubChem CID: 12361500
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| Compound Synonyms | 4-geranyloxybenzoic acid, 4- geranyloxybenzoic acid, Geranyloxy-P-Benzoic Acid, SCHEMBL4652487, SCHEMBL4652491, CHEMBL2022664, RMDHZUUXNBGDEM-SDNWHVSQSA-N |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96RI1 |
| Iupac Name | 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]benzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C17H22O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMDHZUUXNBGDEM-SDNWHVSQSA-N |
| Fcsp3 | 0.3529411764705882 |
| Logs | -4.178 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.352 |
| Compound Name | 4-Geranyloxybenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 274.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 274.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.9865824000000005 |
| Inchi | InChI=1S/C17H22O3/c1-13(2)5-4-6-14(3)11-12-20-16-9-7-15(8-10-16)17(18)19/h5,7-11H,4,6,12H2,1-3H3,(H,18,19)/b14-11+ |
| Smiles | CC(=CCC/C(=C/COC1=CC=C(C=C1)C(=O)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Piper Crassinervium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all