Bis(2-ethylbutyl) phthalate
PubChem CID: 81724
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| Compound Synonyms | Bis(2-ethylbutyl) phthalate, 7299-89-0, bis(2-ethylbutyl) benzene-1,2-dicarboxylate, Bis(2-ethylbutyl)phthalate, Bis(2-ethyl-n-butyl) phthalate, Phthalic acid, bis(2-ethylbutyl) ester, 1,2-Benzenedicarboxylic acid, bis(2-ethylbutyl) ester, UNII-Q298IR7BMM, Q298IR7BMM, EINECS 230-741-7, NSC 15317, NSC-15317, AI3-04276, DTXSID70223269, BIS(2-ETHYLBUTYL) BENZENE-1,2-DICARBOXYLATE ESTER, Phthalic Acid Bis(2-ethylbutyl) Ester, Di(2-ethylbutyl) Phthalate, NSC 15317, di-(2-ethylbutyl)phthalate, 1, bis(2-ethylbutyl) ester, SCHEMBL420283, Bis(2-ethylbutyl) phthalic acid, DTXCID20145760, NSC15317, phthalic acid bis-(2-ethyl-butyl) ester, AS-75848, FB167183, NS00037459, D97205, Phthalic acid, bis(2-ethylbutyl) ester (8CI), 1,2-Bis(2-ethylbutyl) benzene-1,2-dicarboxylic acid, Q27286915, 1,2-Benzenedicarboxylic acid, bis(2-ethylbutyl) ester (9CI), 230-741-7 |
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| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCOC=O)cccccc6C=O)OCCCC))CC)))))))))))))))CC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 336.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis(2-ethylbutyl) benzene-1,2-dicarboxylate |
| Prediction Hob | 0.0 |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXUXJHZMTDAMFZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.6 |
| Logs | -5.199 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.217 |
| Synonyms | bis(2-ethylbutyl)phthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Bis(2-ethylbutyl) phthalate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.633027200000001 |
| Inchi | InChI=1S/C20H30O4/c1-5-15(6-2)13-23-19(21)17-11-9-10-12-18(17)20(22)24-14-16(7-3)8-4/h9-12,15-16H,5-8,13-14H2,1-4H3 |
| Smiles | CCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CC |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
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