Mol Weight - 234.294
Smiles - CC1(CCCC1)OC(C(c1ccccc1)O)=O
| Property Name | Property Value |
| Mol Name | Methylcyclopentyl Mandelate |
| Molweight | 234.294 |
| Monoisotopic Mass | 234.125595 |
| Clogp | 2.0123 |
| Clogs | -2.587 |
| H Acceptors | 3 |
| H Donors | 1 |
| Total Surface Area | 184.07 |
| Relative Psa | 0.19634 |
| Polar Surface Area | 46.53 |
| Druglikeness | -5.5165 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Shape Index | 0.58824 |
| Molecular Flexibility | 0.46727 |
| Molecular Complexity | 0.59852 |
| Fragments | 1 |
| Non H Atoms | 17 |
| Non Ch Atoms | 3 |
| Electronegative Atoms | 3 |
| Stereo Centers | 1 |
| Rotatable Bonds | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3 Atoms | 9 |
| Symmetric Atoms | 4 |
| Smiles | CC1(CCCC1)OC(C(c1ccccc1)O)=O |
| InChIKey | InChI=1S/C14H18O3/c1-14(9-5-6-10-14)17-13(16)12(15)11-7-3-2-4-8-11/h2-4,7-8,12,15H,5-6,9-10H2,1H3 |
| InChI | MQFMZRCZTVPJGW-UHFFFAOYSA-N |
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1 — Methylcyclopentyl Mandelate | 2 — Methylcyclopentyl Mandelate