6-Undecanone
PubChem CID: 13561
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| Compound Synonyms | 6-UNDECANONE, Undecan-6-one, 927-49-1, Dipentyl ketone, Diamyl ketone, Amyl ketone, 6-Oxoundecane, Pentyl ketone, Di-N-amyl ketone, UNII-8JMD3E1SOO, 8JMD3E1SOO, EINECS 213-150-9, Undecanone-(6), BRN 1749440, AI3-04249, 6-UNDECANONE [FHFI], DTXSID5061295, FEMA NO. 4022, 4-01-00-03376 (Beilstein Handbook Reference), Diamylketone, MFCD00009516, 6-Undecanone, 97%, SCHEMBL45463, Diamyl ketone, Dipentyl ketone, DTXCID9048809, 6-Undecanone, analytical standard, CHEBI:165748, LMFA12000062, AKOS000120706, FU00316, AS-56350, DB-003567, CS-0204308, NS00022879, U0043, EN300-21007, D92760, Q27270640 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxygenated hydrocarbons |
| Deep Smiles | CCCCCC=O)CCCCC |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.6 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | undecan-6-one |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPQAKYPOZRXKFA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9090909090909092 |
| Logs | -3.076 |
| Rotatable Bond Count | 8.0 |
| State | Liquid |
| Logd | 3.705 |
| Synonyms | (C11) Ketones, 6-Oxoundecane, Amyl ketone, Di-N-amyl ketone, Diamyl ketone, Dipentyl ketone, Ketones, C11, Pentyl ketone, Undecan-6-one, Undecanone-(6), 6-undecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 6-Undecanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 170.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 170.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 170.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.8626351999999997 |
| Inchi | InChI=1S/C11H22O/c1-3-5-7-9-11(12)10-8-6-4-2/h3-10H2,1-2H3 |
| Smiles | CCCCCC(=O)CCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Ketones |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Angelica Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802