2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid
PubChem CID: 91810780
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| Compound Synonyms | CHEMBL3326610 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 397.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C15H22O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SXEAGZWYCWSVSS-BIMULSAOSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -1.731 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.199 |
| Compound Name | 2-[(1R,4S,5S)-5-methyl-3-oxo-4-(3-oxobutyl)cycloheptyl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3078893999999996 |
| Inchi | InChI=1S/C15H22O4/c1-9-4-6-12(11(3)15(18)19)8-14(17)13(9)7-5-10(2)16/h9,12-13H,3-8H2,1-2H3,(H,18,19)/t9-,12+,13-/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC(=O)[C@H]1CCC(=O)C)C(=C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Rupestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all