Vinyl hexanoate
PubChem CID: 76451
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| Compound Synonyms | Vinyl hexanoate, 3050-69-9, Vinyl caproate, ethenyl hexanoate, Hexanoic acid, ethenyl ester, vinyl n-hexanoate, Vinyl hexoate, Hexanoic acid, vinyl ester, vinylhexanoate, GW724Y19YV, caproic acid vinyl ester, EINECS 221-265-0, NSC-32629, Caproic acid, vinyl ester, Hexanoic Acid Vinyl Ester, n-Caproic acid vinyl ester, AI3-24255, DTXSID60184572, NSC 32629, Vinyl Hexanoate (stabilized with MEHQ), UNII-GW724Y19YV, SCHEMBL35593, LZWYWAIOTBEZFN-UHFFFAOYSA-, DTXCID00107063, CHEBI:229271, DAA05069, NSC32629, MFCD00048869, BS-22270, NS00028933, G68142, Q27279312, InChI=1/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3, 221-265-0 |
|---|---|
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 10.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 108.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | ethenyl hexanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C8H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LZWYWAIOTBEZFN-UHFFFAOYSA-N |
| Fcsp3 | 0.625 |
| Rotatable Bond Count | 6.0 |
| Compound Name | Vinyl hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9132276 |
| Inchi | InChI=1S/C8H14O2/c1-3-5-6-7-8(9)10-4-2/h4H,2-3,5-7H2,1H3 |
| Smiles | CCCCCC(=O)OC=C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients