3-Methyloctane
PubChem CID: 16664
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| Compound Synonyms | 3-METHYLOCTANE, 2216-33-3, Octane, 3-methyl-, EINECS 218-686-7, NSC 23689, DTXSID30862875, 3-Methyloctane, (+/-)-3-Methyloctane, NSC 23689, 3-methyl-octane, Octane, 3methyl, MFCD00042906, Octane, 3-methyl-(8CI), 3-(2H3)Methyl(2H17)octane, DTXCID50811582, Octane, 3-methyl-(8CI)(9CI), NSC23689, LMFA11000623, NSC-23689, AKOS032953565, DA-69846, M0309, NS00049657, T72102, Q2816000, 218-686-7 |
|---|---|
| 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 | CCCCCCCC))C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 48.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methyloctane |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H20 |
| Inchi Key | SEEOMASXHIJCDV-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | 3-methyloctane |
| Esol Class | Soluble |
| Compound Name | 3-Methyloctane |
| 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/c1-4-6-7-8-9(3)5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCCCC(C)CC |
| 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 Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699973