2,3-Dimethylhexane
PubChem CID: 11447
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| Compound Synonyms | 2,3-DIMETHYLHEXANE, 584-94-1, Hexane, 2,3-dimethyl-, xi-2,3-Dimethylhexane, EINECS 209-547-1, NSC 74170, 2,3dimethylhexane, NSC74170, MFCD00039951, 2,3-dimethyl-hexane, Hexane, 2,3dimethyl, (+/-)-2,3-Dimethylhexane, Hexane, 2,3-dimethyl-(8CI), DTXSID40862240, CHEBI:173398, NSC-74170, AKOS024420965, Hexane, 2,3-dimethyl-(8CI)(9CI), DB-053213, D1225, NS00043019, T71099, Q2813777, InChI=1/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H, 209-547-1 |
|---|---|
| Ghose Rule | False |
| 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 | CCCCCC)C))C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | Volatile component of starfruit. xi-2,3-Dimethylhexane is found in fruits. |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3-dimethylhexane |
| Prediction Hob | 1.0 |
| Class | Alkanes |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Superclass | Hydrocarbons |
| Subclass | Acyclic alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JXPOLSKBTUYKJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.421 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.441 |
| Synonyms | 2,3-dimethylhexane |
| Substituent Name | Acyclic alkane, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Compound Name | 2,3-Dimethylhexane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 114.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 114.141 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 114.23 |
| 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 | -2.8513384 |
| Inchi | InChI=1S/C8H18/c1-5-6-8(4)7(2)3/h7-8H,5-6H2,1-4H3 |
| Smiles | CCCC(C)C(C)C |
| 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 Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Elsholtzia Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Mosla Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Spondias Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699686