Vinyl decanoate
PubChem CID: 62140
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| Compound Synonyms | Vinyl decanoate, 4704-31-8, ethenyl decanoate, Vinyl n-decanoate, Decanoic acid, vinyl ester, Decanoic acid, ethenyl ester, vinyl caprate, Decanoic Acid Vinyl Ester, n-Capric acid vinyl ester, UNII-FF00I399LI, FF00I399LI, EINECS 225-185-7, NSC-32648, DTXSID40197009, VinylDecanoate(stabilizedwithMEHQ), NSC 32648, SCHEMBL93391, DTXCID00119500, NSC32648, MFCD00027349, AKOS015916139, HY-W106445, Vinyl Decanoate (stabilized with MEHQ), LS-14138, DB-051420, CS-0167926, NS00022210, Q27277950, Vinyl decanoate, contains monomethyl ether hydroquinone as inhibitor, >99%, 225-185-7 |
|---|---|
| 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 | CCCCCCCCCC=O)OC=C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 152.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethenyl decanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CMDXMIHZUJPRHG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 10.0 |
| Synonyms | vinyl decanoate |
| Esol Class | Soluble |
| Functional Groups | C=COC(C)=O |
| Compound Name | Vinyl decanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 198.3 |
| 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 |
| Esol | -3.4964972000000003 |
| Inchi | InChI=1S/C12H22O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h4H,2-3,5-11H2,1H3 |
| Smiles | CCCCCCCCCC(=O)OC=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 Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.5935/0103-5053.20130263 - 2. Outgoing r'ship
FOUND_INto/from Zanthoxylum Planispinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all