3,8-Dimethylundecane
PubChem CID: 86540
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| Compound Synonyms | 3,8-Dimethylundecane, Undecane, 3,8-dimethyl-, 17301-30-3, CHEBI:84243, DTXSID50880814, Undecane, 3,8dimethyl, 3,8-Dimethylundecane #, UNDECANE,3,8-DIMETHYL-, DTXCID201022170, NS00096089, Q27157613 |
|---|---|
| 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 | CCCCCCCCCCC))C))))))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 96.2 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,8-dimethylundecane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 6.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C13H28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WOGVWUCXENBLIV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 1.0 |
| Logs | -6.409 |
| Rotatable Bond Count | 8.0 |
| Logd | 5.504 |
| Synonyms | 3,8-dimethylundecane |
| Esol Class | Moderately soluble |
| Compound Name | 3,8-Dimethylundecane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 184.219 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.219 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 184.36 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -4.663475399999999 |
| Inchi | InChI=1S/C13H28/c1-5-9-13(4)11-8-7-10-12(3)6-2/h12-13H,5-11H2,1-4H3 |
| Smiles | CCCC(C)CCCCC(C)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1098/rsos.190211 - 2. Outgoing r'ship
FOUND_INto/from Hippophae Fructus (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Melia Azadirachta (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Melia Composita (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Melia Dubia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 9. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748