Cyclododecanone
PubChem CID: 13246
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| Compound Synonyms | CYCLODODECANONE, 830-13-7, MFCD00003722, NSC 77116, DTXSID3027322, UNII-WL053118A9, HSDB 5762, EINECS 212-595-6, NSC-77116, WL053118A9, CYCLODODECANONE [HSDB], DTXCID707322, EC 212-595-6, CAS-830-13-7, Cyclododecanone (CDON), cyclododecanon, NSC77116, CDON, 1-CYCLODODECANONE, Cyclododecanone, >=99%, SCHEMBL190509, CHEMBL1883853, CHEBI:177614, Tox21_201557, Tox21_303048, BBL019121, STK301634, AKOS000118913, CS-W017092, NCGC00163980-01, NCGC00163980-02, NCGC00256984-01, NCGC00259106-01, AS-10382, SY050015, DB-056676, NS00005390, EN300-19193, D97449, Q1147500, F0001-2129, Z104473098, 212-595-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | O=CCCCCCCCCCCC%12 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCCCCCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 126.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q03181 |
| Iupac Name | cyclododecanone |
| Prediction Hob | 1.0 |
| Class | Organooxygen compounds |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.2 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H22O |
| Scaffold Graph Node Bond Level | O=C1CCCCCCCCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SXVPOSFURRDKBO-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.168 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 3.377 |
| Synonyms | cyclododecanone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O |
| Compound Name | Cyclododecanone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.6100034 |
| Inchi | InChI=1S/C12H22O/c13-12-10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2 |
| Smiles | C1CCCCCC(=O)CCCCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cyclic ketones |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Chloroxylon Swietenia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.782472 - 2. Outgoing r'ship
FOUND_INto/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Panax Pseudo (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Saussurea Lappa (Plant) Rel Props:Source_db:npass_chem_all