(2R)-2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid
PubChem CID: 21631198
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| Topological Polar Surface Area | 71.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R)-2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C15H24O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DMZHAADYDKDPOU-QKGWFMCXSA-N |
| Fcsp3 | 0.8 |
| Logs | -2.857 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.337 |
| Compound Name | (2R)-2-[(1R,2R,3S,4R)-2-formyl-4-methyl-3-(3-oxobutyl)cyclohexyl]propanoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 268.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 268.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 268.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.079739 |
| Inchi | InChI=1S/C15H24O4/c1-9-4-6-13(11(3)15(18)19)14(8-16)12(9)7-5-10(2)17/h8-9,11-14H,4-7H2,1-3H3,(H,18,19)/t9-,11-,12+,13+,14-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@H]([C@H]1CCC(=O)C)C=O)[C@@H](C)C(=O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients