Phthalic acid, butyl 2-ethylbutyl ester
PubChem CID: 5315567
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| Compound Synonyms | CAVFYDHVOPETLG-UHFFFAOYSA-N, Phthalic acid, butyl 2-ethylbutyl ester |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(2-ethylbutyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 5.5 |
| Molecular Formula | C18H26O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAVFYDHVOPETLG-UHFFFAOYSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -4.987 |
| Rotatable Bond Count | 11.0 |
| Logd | 4.627 |
| Compound Name | Phthalic acid, butyl 2-ethylbutyl ester |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.548210581818182 |
| Inchi | InChI=1S/C18H26O4/c1-4-7-12-21-17(19)15-10-8-9-11-16(15)18(20)22-13-14(5-2)6-3/h8-11,14H,4-7,12-13H2,1-3H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Javanica (Plant) Rel Props:Source_db:cmaup_ingredients