Phthalic acid, isobutyl cyclohexylmethyl ester
PubChem CID: 6424063
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| Compound Synonyms | Phthalic acid, isobutyl cyclohexylmethyl ester, XSKIFEUXAGUGMH-UHFFFAOYSA-N |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 385.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-(cyclohexylmethyl) 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 5.1 |
| Molecular Formula | C19H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSKIFEUXAGUGMH-UHFFFAOYSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.839 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.572 |
| Compound Name | Phthalic acid, isobutyl cyclohexylmethyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 318.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.72370407826087 |
| Inchi | InChI=1S/C19H26O4/c1-14(2)12-22-18(20)16-10-6-7-11-17(16)19(21)23-13-15-8-4-3-5-9-15/h6-7,10-11,14-15H,3-5,8-9,12-13H2,1-2H3 |
| Smiles | CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC2CCCCC2 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients