3-Methylpentane
PubChem CID: 7282
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 3-METHYLPENTANE, 96-14-0, Pentane, 3-methyl-, 3-Methyl-pentane, Diethylmethylmethane, 3-methyl pentane, UNII-XD8O3ML76T, XD8O3ML76T, CHEBI:88373, HSDB 5300, EINECS 202-481-4, NSC 66497, NSC-66497, 1,2-DIMETHYLBUTENE, AI3-28852, (C2H5)2CHCH3, DTXSID8052647, 3-methylpentan, Pentane, 3-methyl-, 3-Methylpentane, NSC 66497, UN 1208, Pentane, 3methyl, MFCD00009342, 3-Methylpentane, >=99%, CHEMBL357767, DTXCID9031220, NSC66497, 3-Methylpentane, analytical standard, AKOS015841880, DB-057623, M0383, NS00004041, Q223107, 202-481-4 |
|---|---|
| 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 | CCCCC))C |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 19.2 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylpentane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 3.2 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PFEOZHBOMNWTJB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3-Methyl-pentane, 3-methyl pentane |
| Esol Class | Soluble |
| Compound Name | 3-Methylpentane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 86.1096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.1096 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 86.18 |
| 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 |
| Esol | -2.5103036 |
| Inchi | InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3 |
| Smiles | CCC(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 Boronia Ternata (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Niphogeton Ternata (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2018.1495108 - 5. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Turpinia Ternata (Plant) Rel Props:Reference: