1-Propylnonyl cyclopropanecarboxylate
PubChem CID: 549538
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| Compound Synonyms | OSXBLYRJQVAGLX-UHFFFAOYSA-N, 1-Propylnonyl cyclopropanecarboxylate # |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC1 |
| Deep Smiles | CCCCOC=O)CCC3)))))CCCCCCCC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Fatty acyls |
| Scaffold Graph Node Level | C1CC1 |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 221.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecan-4-yl cyclopropanecarboxylate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C16H30O2 |
| Scaffold Graph Node Bond Level | C1CC1 |
| Inchi Key | OSXBLYRJQVAGLX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 12.0 |
| Synonyms | 4-cyclopropylcarbonyloxydodecane |
| Esol Class | Moderately soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 1-Propylnonyl cyclopropanecarboxylate |
| Exact Mass | 254.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.225 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 254.41 |
| 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/C16H30O2/c1-3-5-6-7-8-9-11-15(10-4-2)18-16(17)14-12-13-14/h14-15H,3-13H2,1-2H3 |
| Smiles | CCCCCCCCC(CCC)OC(=O)C1CC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Napus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662616