4,6-Dimethyldodecane
PubChem CID: 545627
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| Compound Synonyms | 4,6-Dimethyldodecane, 61141-72-8, Dodecane, 4,6-dimethyl-, 4,6-Dimethyl dodecane, 4,6-Dimethyldodecane #, CHEBI:84249, DTXSID70873324, FNUQJWPIADDMRS-UHFFFAOYSA-N, LMFA11000691, Q27157617 |
|---|---|
| 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 | CCCCCCCCCCCC)))C)))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 107.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,6-dimethyldodecane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 7.2 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | False |
| Molecular Formula | C14H30 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FNUQJWPIADDMRS-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.734 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.601 |
| Synonyms | 4,6-dimethyl dodecane |
| Esol Class | Moderately soluble |
| Compound Name | 4,6-Dimethyldodecane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 198.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 198.235 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 198.39 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -5.024642799999999 |
| Inchi | InChI=1S/C14H30/c1-5-7-8-9-11-14(4)12-13(3)10-6-2/h13-14H,5-12H2,1-4H3 |
| Smiles | CCCCCCC(C)CC(C)CCC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Branched alkanes |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Anisochilus Carnosus (Plant) Rel Props:Reference:https://doi.org/10.1080/0972-060x.2003.10643332 - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cistanche Mongolica (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Cistanche Salsa (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Cistanche Tubulosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Ipomoea Aquatica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1992.9698051 - 8. Outgoing r'ship
FOUND_INto/from Osteospermum Muricatum (Plant) Rel Props:Reference: