2-[(1R,5S)-5-methyl-4-[(E)-3-oxobut-1-enyl]cyclohept-3-en-1-yl]prop-2-enoic acid
PubChem CID: 44453605
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| Compound Synonyms | CHEMBL256171 |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 415.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1R,5S)-5-methyl-4-[(E)-3-oxobut-1-enyl]cyclohept-3-en-1-yl]prop-2-enoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C15H20O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZRGVVFJDAHZPKJ-MFPXTQHRSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -2.176 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.926 |
| Compound Name | 2-[(1R,5S)-5-methyl-4-[(E)-3-oxobut-1-enyl]cyclohept-3-en-1-yl]prop-2-enoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 248.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 248.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.7976963999999995 |
| Inchi | InChI=1S/C15H20O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h5,7-8,10,14H,3-4,6,9H2,1-2H3,(H,17,18)/b7-5+/t10-,14+/m0/s1 |
| Smiles | C[C@H]1CC[C@H](CC=C1/C=C/C(=O)C)C(=C)C(=O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Cavanillesii (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Xanthium Chasei (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Xanthium Indicum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Xanthium Orientale (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Xanthium Pennsylvanicum (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Xanthium Pungens (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Xanthium Riparium (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Xanthium Spinosum (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Xanthium Strumarium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all