2-Dodecenyl acetate
PubChem CID: 6441593
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| Compound Synonyms | trans-2-dodecenyl acetate, 2-DODECENYLACETATE, EINECS 253-903-9, 2-Dodecenyl acetate, AI3-34409, [(E)-dodec-2-enyl] acetate, Dodec-2-en-1-yl acetate, (E)-dodec-2-enyl acetate, SCHEMBL3506667, SCHEMBL10385996, trans-2-Dodecen-1-ol, acetate, AMIUTTABDVIFDZ-VAWYXSNFSA-N, Q63391660 |
|---|---|
| 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 | CCCCCCCCC/C=C/COC=O)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 185.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(E)-dodec-2-enyl] acetate |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H26O2 |
| Inchi Key | AMIUTTABDVIFDZ-VAWYXSNFSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 11.0 |
| Synonyms | (e)-2-dodecenyl acetate |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, COC(C)=O |
| Compound Name | 2-Dodecenyl acetate |
| Exact Mass | 226.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 226.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 226.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C14H26O2/c1-3-4-5-6-7-8-9-10-11-12-13-16-14(2)15/h11-12H,3-10,13H2,1-2H3/b12-11+ |
| Smiles | CCCCCCCCC/C=C/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Spilanthes Acmella (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698952