1-Iodo-2-methylundecane
PubChem CID: 545590
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| Compound Synonyms | 1-Iodo-2-methylundecane, 73105-67-6, Undecane,1-iodo-2-methyl-, CHEBI:84222, DTXSID00337929, 1-iodo-2-methyl-undecane, SCHEMBL16046820, DTXCID70966321, NS00096000, Q27157593 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCCCCCCCCI))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Organoiodides |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 91.1 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-iodo-2-methylundecane |
| Prediction Hob | 1.0 |
| Class | Organoiodides |
| Veber Rule | True |
| Classyfire Superclass | Organohalogen compounds |
| Xlogp | 7.2 |
| Superclass | Organohalogen compounds |
| Gsk 4 400 Rule | False |
| Molecular Formula | C12H25I |
| Prediction Swissadme | 0.0 |
| Inchi Key | RTWBFGUVCAVDFO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.593 |
| Rotatable Bond Count | 9.0 |
| Logd | 4.815 |
| Synonyms | 1-iodo-2-methyl-undecane, 1-iodo-2-methylundecane |
| Esol Class | Moderately soluble |
| Functional Groups | CI |
| Compound Name | 1-Iodo-2-methylundecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 296.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.1 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 296.23 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.606063199999999 |
| Inchi | InChI=1S/C12H25I/c1-3-4-5-6-7-8-9-10-12(2)11-13/h12H,3-11H2,1-2H3 |
| Smiles | CCCCCCCCCC(C)CI |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Organoiodides |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.886965 - 2. Outgoing r'ship
FOUND_INto/from Thymus Quinquecostatus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Thymus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all