3,4-Dimethylheptane
PubChem CID: 13534
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| Compound Synonyms | 3,4-DIMETHYLHEPTANE, 922-28-1, Heptane, 3,4-dimethyl-, 3,4-dimethyl-heptane, NSC 158678, 3,4-Dimethylheptane, (D), 3,4-Dimethylheptane, (L), DTXSID10870796, MFCD00048736, NSC158678, Heptane,4-dimethyl-, Heptane, 3,4-dimethyl- (8CI)(9CI), Heptane, 3,4dimethyl (8CI), DTXCID80818488, Heptane, 3,4-dimethyl-(8CI), Heptane, 3,4dimethyl (8CI)(9CI), NSC-158678, Heptane, 3,4-dimethyl-(8CI)(9CI), D1207, T71461, Q2815979, 622-297-1 |
|---|---|
| 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 | 57.1 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,4-dimethylheptane |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.5 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Inchi Key | MAKRYGRRIKSDES-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 3,4-Dimethyl-heptane, 3,4-Dimethylheptane, (D), 3,4-Dimethylheptane, (L), Heptane, 3,4-dimethyl- (8ci)(9ci), 3,4-dimethylheptane, heptane,3,4-dimethyl |
| Esol Class | Soluble |
| Compound Name | 3,4-Dimethylheptane |
| Kingdom | Organic compounds |
| 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 | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C9H20/c1-5-7-9(4)8(3)6-2/h8-9H,5-7H2,1-4H3 |
| Smiles | CCCC(C)C(C)CC |
| 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 Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729 - 3. Outgoing r'ship
FOUND_INto/from Viola Odorata (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729