2,4-Dimethylheptane
PubChem CID: 16656
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| Compound Synonyms | 2,4-DIMETHYLHEPTANE, 2213-23-2, Heptane, 2,4-dimethyl-, AUKVIBNBLXQNIZ-UHFFFAOYSA-, CHEBI:141558, DTXSID10862873, MFCD00048738, Heptane, 2,4dimethyl, heptane, 2,4-dimethyl, DTXCID30811580, LMFA11000612, AKOS028110008, CS-W004343, LS-13715, D1204, NS00120239, F17729, Q2813779, 623-649-7 |
|---|---|
| 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 | CCCCCCC)C)))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 55.1 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,4-dimethylheptane |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AUKVIBNBLXQNIZ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.969 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.968 |
| Synonyms | 2,4-dimethyl heptane, 2,4-dimethylheptane |
| Esol Class | Soluble |
| Compound Name | 2,4-Dimethylheptane |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 128.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 128.157 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 128.25 |
| 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 | -3.2125057999999997 |
| Inchi | InChI=1S/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCCC(C)CC(C)C |
| 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 Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 2. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 3. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712282