Phthalic acid, 2-cyclohexylethyl butyl ester
PubChem CID: 6423436
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| Compound Synonyms | Phthalic acid, 2-cyclohexylethyl butyl ester, LZLFVKWDLPLUQW-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 | CC(CCCC1CCCCC1)C1CCCCC1 |
| Deep Smiles | CCCCOC=O)cccccc6C=O)OCCCCCCCC6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | OC(OCCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 387.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-(2-cyclohexylethyl) benzene-1,2-dicarboxylate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C(OCCC1CCCCC1)c1ccccc1 |
| Inchi Key | LZLFVKWDLPLUQW-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 10.0 |
| Synonyms | phthalic acid, 2-cyclohexylethyl butyl ester |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, 2-cyclohexylethyl butyl ester |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| 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/C20H28O4/c1-2-3-14-23-19(21)17-11-7-8-12-18(17)20(22)24-15-13-16-9-5-4-6-10-16/h7-8,11-12,16H,2-6,9-10,13-15H2,1H3 |
| Smiles | CCCCOC(=O)C1=CC=CC=C1C(=O)OCCC2CCCCC2 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Canina (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2019.1604167