2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethanol
PubChem CID: 70687713
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| Compound Synonyms | CHEMBL2022668, SCHEMBL18265470 |
|---|---|
| Topological Polar Surface Area | 29.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 305.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q96RI1 |
| Iupac Name | 2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Molecular Formula | C18H26O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HUEGMMWEUQMMTG-FOWTUZBSSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -5.069 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.012 |
| Compound Name | 2-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]phenyl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 274.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.2782048 |
| Inchi | InChI=1S/C18H26O2/c1-15(2)5-4-6-16(3)12-14-20-18-9-7-17(8-10-18)11-13-19/h5,7-10,12,19H,4,6,11,13-14H2,1-3H3/b16-12+ |
| Smiles | CC(=CCC/C(=C/COC1=CC=C(C=C1)CCO)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all