2-Tridecanone
| PubChem CID | 11622 |
| Molecular Formula | C13H26O |
| Structure |
|
| Synonyms |
2-TRIDECANONE
Tridecan-2-one 593-08-8 Methyl undecyl ketone Mathyl undecyl kepoje Hendecyl methyl ketone 2-Tridecankje Tridecanone-2 Methyl n-undecyl ketone TRIDECANONE FEMA No. 3388 NSC 14763 MFCD00008968 5Q35VHX26K DTXSID4022070 CHEBI:77928 NSC-14763 2-Tridecanone (natural) EINECS 209-784-0 UNII-5Q35VHX26K AI3-04238 2-Tridecanone, 99% 2-TRIDECANONE [FCC] n-BUTYL-n-OCTYL KETONE 2-TRIDECANONE [FHFI] SCHEMBL119126 CHEMBL480097 DTXCID302070 2-Tridecanone, >=96%, FG FEMA 3388 2-Tridecanone, analytical standard NSC14763 Tox21_301838 LMFA12000058 AKOS009158653 2-Tridecanone, >=98%, natural, FG CS-W010527 HY-W009811 NCGC00255260-01 CAS-593-08-8 PD158263 2-Tridecanone, purum, >=97.0% (GC) DB-003333 NS00013250 T0415 D78019 A832256 W-105331 Q27147536 2TD |
Computed Descriptors
| IUPAC Name | tridecan-2-one |
| SMILES | CCCCCCCCCCCC(=O)C |
| Canonical SMILES | CCCCCCCCCCCC(=O)C |
| InChI | InChI=1S/C13H26O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h3-12H2,1-2H3 |
| InChIKey | CYIFVRUOHKNECG-UHFFFAOYSA-N |
Computed Properties
Show more
| Molecular Weight | 198.34 g/mol |
| XLogP3 | 5.2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 10 |
| Exact Mass | 198.198 |
| Monoisotopic Mass | 198.198 |
| Topological Polar Surface Area | 17.1 |
| Heavy Atom Count | 14 |
| Formal Charge | 0 |
| Complexity | 129 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
11 pairs of Verified P450 and 2-Tridecanone
| Insect | Gene Symbol | Validation | Reference |
|---|---|---|---|
| Aphis gossypii | CYP6CY22 | R,D | |
| Helicoverpa armigera | CYP303A1 | X | |
| Helicoverpa armigera | CYP6AE11 | C,X | |
| Helicoverpa armigera | CYP6AE12 | C,X | |
| Helicoverpa armigera | CYP6AE14 | C,X | |
| Helicoverpa armigera | CYP6AE15 | C,X | |
| Helicoverpa armigera | CYP6AE16 | C,X | |
| Helicoverpa armigera | CYP6AE17 | C,X | |
| Helicoverpa armigera | CYP6AE18 | C,X | |
| Helicoverpa armigera | CYP6AE19 | C,X | |
| Helicoverpa armigera | CYP6AE20 | C,X |