(4R)-4-(3,5-dimethyl-1-benzofuran-6-yl)pentanal
PubChem CID: 44445653
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL250879 |
|---|---|
| Topological Polar Surface Area | 30.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 264.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (4R)-4-(3,5-dimethyl-1-benzofuran-6-yl)pentanal |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C15H18O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITYICJYSWKRJCU-SNVBAGLBSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.828 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.029 |
| Compound Name | (4R)-4-(3,5-dimethyl-1-benzofuran-6-yl)pentanal |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 230.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 230.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 230.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.556568105882352 |
| Inchi | InChI=1S/C15H18O2/c1-10(5-4-6-16)13-8-15-14(7-11(13)2)12(3)9-17-15/h6-10H,4-5H2,1-3H3/t10-/m1/s1 |
| Smiles | CC1=CC2=C(C=C1[C@H](C)CCC=O)OC=C2C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Clausena Lenis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Echinopsis Spachiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Launaea Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ligularia Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Macrotomia Ugamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Piptanthus Mongolicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Piptanthus Nepalensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Reichardia Gaditana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all