Dodecan-3-one
PubChem CID: 15229
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| Compound Synonyms | 3-DODECANONE, Dodecan-3-one, 1534-27-6, Ethyl nonyl ketone, Dodecanone-(3), EINECS 216-254-2, DTXSID00165320, NSC 158522, Dodecan3one, Ethyl nnonyl ketone, NSC158522, 3-Dodecanone, AldrichCPR, SCHEMBL811181, DTXCID5087811, LMFA12000164, MFCD00015304, AKOS009158629, NSC-158522, AS-85818, NS00048901, Q63398583, 216-254-2 |
|---|---|
| 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 | CCCCCCCCCC=O)CC |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 118.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | dodecan-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H24O |
| Inchi Key | PERIHWAPLOBAJM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 3-dodecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Dodecan-3-one |
| Exact Mass | 184.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 184.32 |
| 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 |
| Inchi | InChI=1S/C12H24O/c1-3-5-6-7-8-9-10-11-12(13)4-2/h3-11H2,1-2H3 |
| Smiles | CCCCCCCCCC(=O)CC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Coriandrum Sativum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643979 - 2. Outgoing r'ship
FOUND_INto/from Pimenta Racemosa (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9697952 - 3. Outgoing r'ship
FOUND_INto/from Ruta Chalepensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700019 - 4. Outgoing r'ship
FOUND_INto/from Spartium Junceum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698800 - 5. Outgoing r'ship
FOUND_INto/from Trianthema Portulacastrum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2016.1205523