3-Butoxycarbonyl-4-butyl-5-methoxycarbonylbenzoic acid
PubChem CID: 162902670
Connections displayed (default: 10).
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| Topological Polar Surface Area | 89.9 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 433.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-butoxycarbonyl-4-butyl-5-methoxycarbonylbenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C18H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDBYFDOEEPXHFJ-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.577 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.782 |
| Compound Name | 3-Butoxycarbonyl-4-butyl-5-methoxycarbonylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 336.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 336.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 336.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.0872808 |
| Inchi | InChI=1S/C18H24O6/c1-4-6-8-13-14(17(21)23-3)10-12(16(19)20)11-15(13)18(22)24-9-7-5-2/h10-11H,4-9H2,1-3H3,(H,19,20) |
| Smiles | CCCCC1=C(C=C(C=C1C(=O)OCCCC)C(=O)O)C(=O)OC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phyllosma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Proustia Ilicifolia (Plant) Rel Props:Source_db:cmaup_ingredients