3,3-Dimethylhexane
PubChem CID: 11233
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| Compound Synonyms | 3,3-Dimethylhexane, 563-16-6, Hexane, 3,3-dimethyl-, 3,3-DIMETHYL HEXANE, 3,3-dimethyl-hexane, 5Y25PZR32U, EINECS 209-243-9, NSC 74174, NSC-74174, DTXSID2073194, CHEBI:132182, MFCD00048729, Hexane, 3,3dimethyl, UNII-5Y25PZR32U, DTXCID4042046, Hexane, 3,3-dimethyl-(8CI), NSC74174, AKOS024420966, Hexane, 3,3-dimethyl-(8CI)(9CI), Hexane, 3,3-dimethyl- (8CI)(9CI), D1227, NS00033499, T71064, Q2815977, 209-243-9 |
|---|---|
| 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 | 53.1 |
| Database Name | hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,3-dimethylhexane |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.1 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18 |
| Inchi Key | KUMXLFIBWFCMOJ-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Synonyms | 3,3-DIMETHYL hexane, 3,3-Dimethyl-hexane, Hexane, 3,3-dimethyl- (8ci)(9ci), Sulfuric acid, monoethyl ester, potassium salt, 3, 3-dimethyl hexane, 3,3-dimethylhexane |
| Esol Class | Soluble |
| Compound Name | 3,3-Dimethylhexane |
| Kingdom | Organic compounds |
| 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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3 |
| Smiles | CCCC(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 Osmanthus Fragrans (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1989.9697802 - 2. Outgoing r'ship
FOUND_INto/from Rhizophora Apiculata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748 - 3. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.909748