3-Methylhexane
PubChem CID: 11507
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| Compound Synonyms | 3-METHYLHEXANE, 589-34-4, Hexane, 3-methyl-, 2-Ethylpentane, 3-Methyl-hexane, UNII-1J3ZK6L6VY, 1J3ZK6L6VY, DTXSID3044334, EINECS 209-643-3, NSC 73937, NSC-73937, (S)-(+)-3-methylhexane, DTXCID308974, (+/-)-3-METHYLHEXANE, CHEBI:143848, 3-methyl hexane, 2Ethylpentane, Hexane, 3methyl, NSC73937, MFCD00009408, 3-Methylhexane, 99%, CHEMBL31377, Hexane, 3-methyl-, (S)-, Tox21_202850, AKOS015841881, NCGC00260396-01, CAS-589-34-4, 3-Methylhexane, purum, >=98.0% (GC), DB-053287, M0340, NS00020434, NS00090907, D91320, Q223103, 3-Methylhexane, (+/-)-3-Methylhexane, 2-Ethylpentane, NSC 73937, 209-643-3 |
|---|---|
| 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 |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 31.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylhexane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.7 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VLJXXKKOSFGPHI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 3.0 |
| Synonyms | 2-Ethylpentane, 3-Methyl-hexane, 3-methylhexane |
| Esol Class | Soluble |
| Compound Name | 3-Methylhexane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 100.125 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 100.125 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 100.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.6068710000000004 |
| Inchi | InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3 |
| Smiles | CCCC(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 Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Sonchus Arvensis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.989185 - 3. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all