3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid
PubChem CID: 24770581
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL255921 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LJZJHNDPUGZCHI-XYOKQWHBSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -3.22 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.799 |
| Compound Name | 3-acetyl-4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2,6-dihydroxybenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.7051490000000005 |
| Inchi | InChI=1S/C19H24O6/c1-11(2)6-5-7-12(3)8-9-25-15-10-14(21)17(19(23)24)18(22)16(15)13(4)20/h6,8,10,21-22H,5,7,9H2,1-4H3,(H,23,24)/b12-8+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C(=C(C(=C1)O)C(=O)O)O)C(=O)C)/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: