1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone
PubChem CID: 44448130
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL258395 |
|---|---|
| Topological Polar Surface Area | 87.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 425.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone |
| Prediction Hob | 1.0 |
| Xlogp | 4.1 |
| Molecular Formula | C18H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HRBQGYXWJRGACU-NTUHNPAUSA-N |
| Fcsp3 | 0.3888888888888889 |
| Logs | -3.365 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.332 |
| Compound Name | 1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxyphenyl]-2-hydroxyethanone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 320.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 320.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.0870304782608695 |
| Inchi | InChI=1S/C18H24O5/c1-12(2)5-4-6-13(3)7-8-23-14-9-15(20)18(16(21)10-14)17(22)11-19/h5,7,9-10,19-21H,4,6,8,11H2,1-3H3/b13-7+ |
| Smiles | CC(=CCC/C(=C/COC1=CC(=C(C(=C1)O)C(=O)CO)O)/C)C |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alseodaphne Semecarpifolia (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Melicope Sarcococca (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Melicope Semecarpifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Melicope Triphylla (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Quercus Semecarpifolia (Plant) Rel Props:Reference: