Phthalic acid, butyl isohexyl ester
PubChem CID: 6423865
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| Compound Synonyms | Phthalic acid, butyl isohexyl ester, butyl isohexyl phthalate, SCHEMBL1681510, MTYBJKMGPVGKGM-UHFFFAOYSA-N |
|---|---|
| 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)OCCCCC)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 338.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(4-methylpentyl) benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H26O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | MTYBJKMGPVGKGM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | butyl isohexyl phthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, butyl isohexyl ester |
| Exact Mass | 306.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 306.183 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 306.4 |
| 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 |
| Inchi | InChI=1S/C18H26O4/c1-4-5-12-21-17(19)15-10-6-7-11-16(15)18(20)22-13-8-9-14(2)3/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC(C)C |
| 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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