2,5-Dimethylheptane
PubChem CID: 16662
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| Compound Synonyms | 2,5-DIMETHYLHEPTANE, 2216-30-0, Heptane, 2,5-dimethyl-, 2,5-dimethyl-heptane, HQZHQNKZOYIKQC-UHFFFAOYSA-, DTXSID70862874, 2,5-DIMETHYL HEPTANE, 3,6-Dimethylheptane, 3,6Dimethylheptane, MFCD00048662, Heptane, 2,5dimethyl, DTXCID90811581, LMFA11000603, D1205, NS00122039, T70586, Q2813793, 621-914-1 |
|---|---|
| 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 | 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 | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,5-dimethylheptane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Inchi Key | HQZHQNKZOYIKQC-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 2,5-dimethylheptane |
| Esol Class | Soluble |
| Compound Name | 2,5-Dimethylheptane |
| 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 |
| Inchi | InChI=1S/C9H20/c1-5-9(4)7-6-8(2)3/h8-9H,5-7H2,1-4H3 |
| Smiles | CCC(C)CCC(C)C |
| 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 Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975