Oxalic acid, isohexyl 2-phenylethyl ester
PubChem CID: 6421909
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| Compound Synonyms | Oxalic acid, isohexyl 2-phenylethyl ester, HARNZMAPUBTFBD-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 293.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-(4-methylpentyl) 2-O-(2-phenylethyl) oxalate |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C16H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HARNZMAPUBTFBD-UHFFFAOYSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.816 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.081 |
| Compound Name | Oxalic acid, isohexyl 2-phenylethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 278.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 278.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8997575999999996 |
| Inchi | InChI=1S/C16H22O4/c1-13(2)7-6-11-19-15(17)16(18)20-12-10-14-8-4-3-5-9-14/h3-5,8-9,13H,6-7,10-12H2,1-2H3 |
| Smiles | CC(C)CCCOC(=O)C(=O)OCCC1=CC=CC=C1 |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mentha Arvensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Mentha Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients