methyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate
PubChem CID: 10827065
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL2414113 |
|---|---|
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 411.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLJZJOPIVFTQNX-NFGBADIGSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -4.128 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.75 |
| Compound Name | methyl (2E,4E,8E)-9-(1,3-benzodioxol-5-yl)nona-2,4,8-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -4.382355971428572 |
| Inchi | InChI=1S/C17H18O4/c1-19-17(18)9-7-5-3-2-4-6-8-14-10-11-15-16(12-14)21-13-20-15/h3,5-12H,2,4,13H2,1H3/b5-3+,8-6+,9-7+ |
| Smiles | 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:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Lophocolea Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all