Phthalic acid, isobutyl 2-pentyl ester
PubChem CID: 6423867
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| Compound Synonyms | Phthalic acid, isobutyl 2-pentyl ester, YBBNGNUVUHQAHT-UHFFFAOYSA-N, phthalic acid isobutyl 2-pentyl ester |
|---|---|
| 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)OCCC)C)))))))))))))C |
| Heavy Atom Count | 21.0 |
| 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-(2-methylpropyl) 2-O-pentan-2-yl benzene-1,2-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H24O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | YBBNGNUVUHQAHT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | isobutyl-2-pentylphthalic acid ester |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, isobutyl 2-pentyl ester |
| Exact Mass | 292.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 292.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H24O4/c1-5-8-13(4)21-17(19)15-10-7-6-9-14(15)16(18)20-11-12(2)3/h6-7,9-10,12-13H,5,8,11H2,1-4H3 |
| Smiles | CCCC(C)OC(=O)C1=CC=CC=C1C(=O)OCC(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) |
- 1. Outgoing r'ship
FOUND_INto/from Cordia Sebestena (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.884758