Undecyl acetate
PubChem CID: 15605
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| Compound Synonyms | Undecyl acetate, 1731-81-3, Undecanyl acetate, 1-Undecanol, acetate, 1-Undecanol, 1-acetate, n-Undecyl acetate, Undecyl alcohol, acetate, Acetic acid undecyl ester, UNDECYLACETATE, 70Z4PZ8M0S, EINECS 217-051-1, 1-UNDECYL ACETATE, NSC-23056, 1-UNDECANOL ACETATE, AI3-24138, DTXSID80169523, NSC 23056, UNII-70Z4PZ8M0S, SCHEMBL1300652, CHEMBL2228459, DTXCID7092014, CHEBI:180116, NSC23056, LMFA07010220, AKOS024319538, HY-W497648, s11867, DB-043925, NS00020594, Q27265902, 217-051-1 |
|---|---|
| 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 | CCCCCCCCCCCOC=O)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecyl acetate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKQGCFFDQIFZFA-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Rotatable Bond Count | 11.0 |
| Synonyms | undecyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Undecyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 214.193 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 214.193 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 214.34 |
| 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 | -3.6181637999999996 |
| Inchi | InChI=1S/C13H26O2/c1-3-4-5-6-7-8-9-10-11-12-15-13(2)14/h3-12H2,1-2H3 |
| Smiles | CCCCCCCCCCCOC(=O)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 Abelmoschus Esculentus (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701211 - 2. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701025 - 5. Outgoing r'ship
FOUND_INto/from Citrus Unshiu (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 7. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643781