Cyclooctanone
PubChem CID: 10403
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| Compound Synonyms | CYCLOOCTANONE, 502-49-8, NSC 9475, Z4GO9P8SUZ, EINECS 207-940-2, BRN 1280738, NSC-9475, UNII-Z4GO9P8SUZ, CHEMBL18737, DTXSID3060114, 4-07-00-00049 (Beilstein Handbook Reference), cyclooctan-1-one, cyclooctanon, Azelaone, cyclo-octanone, CyclooCLanone, MFCD00001754, Cyclooctanone, 98%, WLN: L8VTJ, SCHEMBL181981, cyclooctanone, cyclooctan-1-one, DTXCID2040789, NSC9475, BCP09447, STR03048, BBL011399, BDBM50028793, STL146503, AKOS000119617, CS-W007564, DB-369971, NS00032019, Cyclooctanone, Vetec(TM) reagent grade, 98%, EN300-19677, Q20054504, F0001-1312, Z104474712, 207-940-2 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCC8 |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 86.7 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10938, Q9UPN9, O15164 |
| Iupac Name | cyclooctanone |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H14O |
| Scaffold Graph Node Bond Level | O=C1CCCCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IIRFCWANHMSDCG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.875 |
| Logs | -1.206 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.515 |
| Synonyms | cyclooctanone |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Cyclooctanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| 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 | -1.8131338000000001 |
| Inchi | InChI=1S/C8H14O/c9-8-6-4-2-1-3-5-7-8/h1-7H2 |
| Smiles | C1CCCC(=O)CCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ceratophyllum Demersum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 2. Outgoing r'ship
FOUND_INto/from Curcuma Longa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Vallisneria Spiralis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1588 - 4. Outgoing r'ship
FOUND_INto/from Zanthoxylum Bungeanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Zanthoxylum Piperitum (Plant) Rel Props:Source_db:npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Zanthoxylum Schinifolium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all