4-[2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]butan-1-ol
Formula:C15H20O3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]butan-1-ol is a drug-like molecule.
| MolName | 4-[2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]butan-1-ol |
| MolecularFormula | C15H20O3 |
| Smiles | OCCCCC1OC(/C=C/c2ccccc2)OC1 |
| InChI | InChI=1S/C15H20O3/c16-11-5-4-8-14-12-17-15(18-14)10-9-13-6-2-1-3-7-13/h1-3,6-7,9-10,14-16H,4-5,8,11-12H2 |
| InChIK | YLEOHSUUIASFNE-UHFFFAOYSA-N |
| TotalMolweight | 248.321 |
| Molweight | 248.321 |
| MonoisotopicMass | 248.141245 |
| CLogP | 2.7425 |
| CLogS | -2.914 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 206.41 |
| Relative PSA | 0.16036 |
| PolarSurfaceArea | 38.69 |
| Druglikeness | -10.257 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.77778 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| StereoCenters | 2 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 10 |
| Symmetricatoms | 2 |
| StereoCon | unknown chirality |
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1 - 4-[2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]butan-1-ol | 2 - 4-[2-[(E)-2-phenylethenyl]-1,3-dioxolan-4-yl]butan-1-ol
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