Cyclododecane
PubChem CID: 9268
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| Compound Synonyms | CYCLODODECANE, 294-62-2, Cyclododecan, EINECS 206-033-9, HSDB 5557, UNII-97CN13ZD83, BRN 1901008, DTXSID9021552, 97CN13ZD83, MFCD00014258, CYCLODODECANE [HSDB], DTXCID401552, EC 206-033-9, 4-05-00-00169 (Beilstein Handbook Reference), CHEMBL3185808, Tox21_202734, AKOS006227986, NCGC00260282-01, AS-56381, CAS-294-62-2, FC158937, SY053627, DB-047586, CS-0155296, NS00002938, D89269, Q118040, 206-033-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCCCCCCCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCCCCCCCCCC%12 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Cyclododecane is a member of the class of compounds known as cycloalkanes. Cycloalkanes are saturated monocyclic hydrocarbons (with or without side chains). Cyclododecane can be found in roman camomile, which makes cyclododecane a potential biomarker for the consumption of this food product. Cyclododecane is an organic compound with the chemical formula (CH2)12. It is a waxy white solid that is soluble in nonpolar organic solvents . |
| Scaffold Graph Node Level | C1CCCCCCCCCCC1 |
| Classyfire Subclass | Cycloalkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 43.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275 |
| Iupac Name | cyclododecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.7 |
| Superclass | Hydrocarbons |
| Subclass | Cycloalkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H24 |
| Scaffold Graph Node Bond Level | C1CCCCCCCCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DDTBPAQBQHZRDW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -6.437 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.813 |
| Synonyms | cyclododecane |
| Esol Class | Soluble |
| Compound Name | Cyclododecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 168.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 168.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 168.32 |
| Gi Absorption | False |
| 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 | -3.4666087999999995 |
| Inchi | InChI=1S/C12H24/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-12H2 |
| Smiles | C1CCCCCCCCCCC1 |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Cycloalkanes |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1872 - 3. Outgoing r'ship
FOUND_INto/from Chamaemelum Nobile (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Endostemon Viscosus (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Eryngium Foetidum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2008.10643612 - 6. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Batatas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2013.809320 - 8. Outgoing r'ship
FOUND_INto/from Terminalia Chebula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all