9-Heptadecanone
PubChem CID: 10887
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| Compound Synonyms | 9-HEPTADECANONE, 540-08-9, Heptadecan-9-one, Dioctyl ketone, Di-n-octyl ketone, Dioctylketone, Pelargone, Octyl ketone, 9-Oxoheptadecane, NSC 7336, EINECS 208-734-5, MFCD00009573, BRN 1707117, CHEMBL2398215, DTXSID50202310, 4-01-00-03396 (Beilstein Handbook Reference), NSC-7336, Di-n-Octylketone, C17H34O, bis-octyl ketone, KXL8T26JYS, SCHEMBL342685, DTXCID50124801, NSC7336, CHEBI:213596, BDBM50436157, LMFA12000196, AKOS009031334, AS-56674, BP-31167, SY049595, DB-052455, CS-0152276, H0536, NS00032916, EN300-21560, F17749, 208-734-5 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCCCCC=O)CCCCCCCC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Organooxygen compounds |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P34913 |
| Iupac Name | heptadecan-9-one |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 7.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H34O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WTJKUFMLQFLJOT-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.9411764705882352 |
| Logs | -6.227 |
| Rotatable Bond Count | 14.0 |
| Logd | 4.673 |
| Synonyms | 9-heptadecanone, 9-oxoheptadecane |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O |
| Compound Name | 9-Heptadecanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 254.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 254.261 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 254.5 |
| 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 | -4.916239599999999 |
| Inchi | InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3 |
| Smiles | CCCCCCCCC(=O)CCCCCCCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Fatty acyls |
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