Bis(2,5-dimethylhexyl) benzene-1,2-dicarboxylate
PubChem CID: 162887290
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| 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 |
| Deep Smiles | CCCOC=O)cccccc6C=O)OCCCCCC)C))))C))))))))))))))CCCC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | bis(2,5-dimethylhexyl) benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 7.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H38O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ZYGMNEYWBPNMPT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 14.0 |
| Synonyms | phthalic acid bis ester |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Bis(2,5-dimethylhexyl) benzene-1,2-dicarboxylate |
| Exact Mass | 390.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 390.6 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C24H38O4/c1-17(2)11-13-19(5)15-27-23(25)21-9-7-8-10-22(21)24(26)28-16-20(6)14-12-18(3)4/h7-10,17-20H,11-16H2,1-6H3 |
| Smiles | CC(C)CCC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)CCC(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Phyllanthus Amarus (Plant) Rel Props:Reference:ISBN:9788171360536