Phthalic acid, butyl tetradecyl ester
PubChem CID: 6423452
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| Compound Synonyms | Phthalic acid, butyl tetradecyl ester, SCHEMBL6401510, UBKBKYQIPBPYHZ-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 | CCCCCCCCCCCCCCOC=O)cccccc6C=O)OCCCC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-O-butyl 2-O-tetradecyl benzene-1,2-dicarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Benzenoids |
| Xlogp | 10.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H42O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | UBKBKYQIPBPYHZ-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 20.0 |
| Synonyms | butyl tetradecyl ester phthalic acid, phthalic acid, butyl tetradecyl ester |
| Esol Class | Poorly soluble |
| Functional Groups | cC(=O)OC |
| Compound Name | Phthalic acid, butyl tetradecyl ester |
| Exact Mass | 418.308 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.308 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 418.6 |
| Gi Absorption | False |
| 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/C26H42O4/c1-3-5-7-8-9-10-11-12-13-14-15-18-22-30-26(28)24-20-17-16-19-23(24)25(27)29-21-6-4-2/h16-17,19-20H,3-15,18,21-22H2,1-2H3 |
| Smiles | CCCCCCCCCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC |
| 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 Rungia Pectinata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1197800