2-[[(1S,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-3-methylbut-2-enoic acid
PubChem CID: 101888462
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| Compound Synonyms | CHEMBL3343483 |
|---|---|
| Prediction Swissadme | 1.0 |
| Topological Polar Surface Area | 57.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | ASZQRAIGXCXFGJ-ZLDLUXBVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Rotatable Bond Count | 4.0 |
| Heavy Atom Count | 18.0 |
| Compound Name | 2-[[(1S,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-3-methylbut-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 252.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 391.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 252.35 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 2-[[(1S,2S,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclopentyl]methyl]-3-methylbut-2-enoic acid |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -3.2447947999999993 |
| Inchi | InChI=1S/C15H24O3/c1-9(2)11-6-7-15(5,18)13(11)8-12(10(3)4)14(16)17/h11,13,18H,1,6-8H2,2-5H3,(H,16,17)/t11-,13+,15+/m1/s1 |
| Smiles | CC(=C(C[C@H]1[C@H](CC[C@]1(C)O)C(=C)C)C(=O)O)C |
| Xlogp | 3.3 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C15H24O3 |
- 1. Outgoing r'ship
FOUND_INto/from Curcuma Wenyujin (Plant) Rel Props:Source_db:cmaup_ingredients