Phthalic acid, heptyl octyl ester
PubChem CID: 591066
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Phthalic acid, heptyl octyl ester, heptyloctylphthalate, 1-Heptyl 2-octyl phthalate #, SCHEMBL7185217, 1,2-Benzenedicarboxylic acid, heptyl octyl ester |
|---|---|
| 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 | CCCCCCCCOC=O)cccccc6C=O)OCCCCCCC |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 394.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-heptyl 2-O-octyl benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 8.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H36O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | KFGWBTZKOAMKOT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 17.0 |
| Synonyms | heptyloctylphthalate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, heptyl octyl ester |
| Exact Mass | 376.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 376.5 |
| 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/C23H36O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-12-16-20(21)22(24)26-18-14-10-8-6-4-2/h12-13,16-17H,3-11,14-15,18-19H2,1-2H3 |
| Smiles | CCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975