4-[2,4-Dihydroxy-6-(3-oxopentyl)benzoyl]oxy-2-hydroxy-6-pentylbenzoic acid
PubChem CID: 163032713
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| Topological Polar Surface Area | 141.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 635.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-[2,4-dihydroxy-6-(3-oxopentyl)benzoyl]oxy-2-hydroxy-6-pentylbenzoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C24H28O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KFKDPBHDQRZEBN-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.424 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.968 |
| Compound Name | 4-[2,4-Dihydroxy-6-(3-oxopentyl)benzoyl]oxy-2-hydroxy-6-pentylbenzoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 444.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 444.178 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 444.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.672276000000002 |
| Inchi | InChI=1S/C24H28O8/c1-3-5-6-7-14-11-18(13-20(28)21(14)23(29)30)32-24(31)22-15(8-9-16(25)4-2)10-17(26)12-19(22)27/h10-13,26-28H,3-9H2,1-2H3,(H,29,30) |
| Smiles | CCCCCC1=C(C(=CC(=C1)OC(=O)C2=C(C=C(C=C2O)O)CCC(=O)CC)O)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Panicum Miliaceum (Plant) Rel Props:Source_db:cmaup_ingredients