2-methylpropyl (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,4,12-trienoate
PubChem CID: 101066120
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 44.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-methylpropyl (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,4,12-trienoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.4 |
| Molecular Formula | C24H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGTOOCSBWYVXHC-AUVZEZIHSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -5.643 |
| Rotatable Bond Count | 13.0 |
| Logd | 4.801 |
| Compound Name | 2-methylpropyl (2E,4E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,4,12-trienoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 384.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 384.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 3.0 |
| Esol | -6.180270628571427 |
| Inchi | InChI=1S/C24H32O4/c1-20(2)18-26-24(25)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3/b10-8+,13-11+,14-12+ |
| Smiles | CC(C)COC(=O)/C=C/C=C/CCCCCC/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 - 2. Outgoing r'ship
FOUND_INto/from Lophocolea Bidentata (Plant) Rel Props:Source_db:cmaup_ingredients