Phthalic acid, decyl isobutyl ester
PubChem CID: 6423493
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| Compound Synonyms | Phthalic acid, decyl isobutyl ester, SCHEMBL6400438, WSRIYTPJPRYTKK-UHFFFAOYSA-N |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCCCOC=O)cccccc6C=O)OCCC)C |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 392.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-decyl 2-O-(2-methylpropyl) benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | WSRIYTPJPRYTKK-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 15.0 |
| Synonyms | phthalic acid, decyl isobutyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, decyl isobutyl ester |
| Exact Mass | 362.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 362.5 |
| 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/C22H34O4/c1-4-5-6-7-8-9-10-13-16-25-21(23)19-14-11-12-15-20(19)22(24)26-17-18(2)3/h11-12,14-15,18H,4-10,13,16-17H2,1-3H3 |
| Smiles | CCCCCCCCCCOC(=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 Anastatica Hierochuntica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1504695