4-(Prop-2-enoyloxy)octane
PubChem CID: 543889
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| Compound Synonyms | 4-(Prop-2-enoyloxy)octane, 42928-87-0, 1-Propylpentyl acrylate #, SCHEMBL2129127, DTXSID10880890, IJRVDOPVQJSPRP-UHFFFAOYSA-N, NS00096252 |
|---|---|
| Ghose Rule | True |
| 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 | CCCCCOC=O)C=C))))CCC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Classyfire Subclass | Acrylic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | octan-4-yl prop-2-enoate |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Inchi Key | IJRVDOPVQJSPRP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4-(prop-2-enoyloxy) octane |
| Esol Class | Soluble |
| Functional Groups | C=CC(=O)OC |
| Compound Name | 4-(Prop-2-enoyloxy)octane |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H20O2/c1-4-7-9-10(8-5-2)13-11(12)6-3/h6,10H,3-5,7-9H2,1-2H3 |
| Smiles | CCCCC(CCC)OC(=O)C=C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616