(E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]prop-2-enoic acid
PubChem CID: 101244829
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C19H24O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRYBGDJPGIBASV-RFZDBNEXSA-N |
| Fcsp3 | 0.3157894736842105 |
| Logs | -2.743 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.781 |
| Compound Name | (E)-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyphenyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.173 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 300.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.781285781818183 |
| Inchi | InChI=1S/C19H24O3/c1-14(2)5-4-6-15(3)7-10-17-13-16(8-11-18(17)20)9-12-19(21)22/h5,7-9,11-13,20H,4,6,10H2,1-3H3,(H,21,22)/b12-9+,15-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C=CC(=C1)/C=C/C(=O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Betula Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Iris Unguicularis (Plant) Rel Props:Source_db:cmaup_ingredients