Bromoacetic acid, pentadecyl ester
PubChem CID: 537044
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| Compound Synonyms | Pentadecyl bromoacetate #, QNLZYSOOIVTZHT-UHFFFAOYSA-N, Bromoacetic acid, pentadecyl ester |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCCCCCCCCCCCOC=O)CBr |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Alpha-halocarboxylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 207.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | pentadecyl 2-bromoacetate |
| Veber Rule | False |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 8.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H33BrO2 |
| Inchi Key | QNLZYSOOIVTZHT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 16.0 |
| Synonyms | pentadecyl ester bromoacetic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CBr, COC(C)=O |
| Compound Name | Bromoacetic acid, pentadecyl ester |
| Exact Mass | 348.166 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.166 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 349.3 |
| 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/C17H33BrO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-17(19)16-18/h2-16H2,1H3 |
| Smiles | CCCCCCCCCCCCCCCOC(=O)CBr |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748