7-Tridecanone
PubChem CID: 10015
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| Compound Synonyms | 7-Tridecanone, 462-18-0, TRIDECAN-7-ONE, Dihexyl ketone, Enanthone, Hexyl ketone, Di-n-hexyl ketone, di-n-hexylketone, DIHEXADECYL KETONE, UNII-L0RDD0T8DG, hexylcarbonylhexyl, L0RDD0T8DG, hexyl hexyl ketone, EINECS 207-324-3, NSC 77941, BRN 1757672, AI3-11050, di-Normal-hexyl ketone, MFCD00009543, NSC-77941, DTXSID8022034, 4-01-00-03315 (Beilstein Handbook Reference), J113.365I, dihexylketone, Dihexyl ketone, 97%, NCIOpen2_000905, SCHEMBL36634, DTXCID702034, NSC77941, AKOS001305499, AS-50363, SY051806, DB-051364, CS-0152307, D1546, NS00043604, EN300-19771, O12155, Q27282559, Z104475286 |
|---|---|
| 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 | CCCCCCC=O)CCCCCC |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 115.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | tridecan-7-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H26O |
| Prediction Swissadme | 0.0 |
| Inchi Key | ULIAPOFMBCCSPE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.122 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.24 |
| Synonyms | 7-tridecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 7-Tridecanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 198.34 |
| 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 | -3.4652699999999994 |
| Inchi | InChI=1S/C13H26O/c1-3-5-7-9-11-13(14)12-10-8-6-4-2/h3-12H2,1-2H3 |
| Smiles | CCCCCCC(=O)CCCCCC |
| Nring | 0.0 |
| 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 Cirsium Japonicum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1135 - 2. Outgoing r'ship
FOUND_INto/from Schisandra Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all