2,4-Dimethylhexane
PubChem CID: 11511
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| Compound Synonyms | 2,4-DIMETHYLHEXANE, 589-43-5, Hexane, 2,4-dimethyl-, C8-9 isoparaffin, 2,4-dimethyl-hexane, EINECS 292-458-5, UNII-3SN75WMJ83, 3SN75WMJ83, 9A9NBD65O2, NSC-74171, 90622-56-3, 2,4-Dimethyl hexane, NSC74171, EINECS 209-649-6, MFCD00039929, NSC 74171, 2-methyl-4-ethyl-pentane, UNII-9A9NBD65O2, 2,4-Dimethylhexane, 99%, (+/-)-2,4-dimethyl hexane, DTXSID60873237, CHEBI:141561, (+/-)-2,4-DIMETHYLHEXANE, AKOS015841728, DB-053290, D1110, NS00021231, D89783, Q2813785, InChI=1/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H, 116502-44-4 |
|---|---|
| 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 |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 46.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylhexane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HDGQICNBXPAKLR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -1.028 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.072 |
| Synonyms | 2,4-dimethyl hexane, 2,4-dimethylhexane |
| Esol Class | Soluble |
| Compound Name | 2,4-Dimethylhexane |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8513384 |
| Inchi | InChI=1S/C8H18/c1-5-8(4)6-7(2)3/h7-8H,5-6H2,1-4H3 |
| Smiles | CCC(C)CC(C)C |
| Nring | 2.0 |
| 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 Albizia Lebbeck (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2010.10643875 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 3. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Patrinia Scabiosifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Patrinia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all