2-methylpropyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate
PubChem CID: 10544266
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2414120 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 464.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 5.6 |
| Molecular Formula | C20H24O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGIIJGKKURXGFX-FCGWLDPVSA-N |
| Fcsp3 | 0.35 |
| Logs | -5.03 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.574 |
| Compound Name | 2-methylpropyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -5.322729599999999 |
| Inchi | InChI=1S/C20H24O4/c1-16(2)14-22-20(21)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6-13,16H,3,5,14-15H2,1-2H3/b6-4+,9-7+,10-8+ |
| Smiles | CC(C)COC(=O)/C=C/C=C/CC/C=C/C1=CC2=C(C=C1)OCO2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 3.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dryobalanops Camphora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lophocolea Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all