3-Methylheptane
PubChem CID: 11519
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| Compound Synonyms | 3-METHYLHEPTANE, 589-81-1, Heptane, 3-methyl-, 2-Ethylhexane, 3-methyl-heptane, Z4R1WI6C0R, 3-Methyl-(S)-Heptane, EINECS 209-660-6, NSC 24845, NSC-24845, UNII-Z4R1WI6C0R, 3-METHYLHEPTANE-D18, DTXSID90862250, 2-Butylbutane, 3-methyl heptane, Heptane, 3methyl, NSC24845, MFCD00027244, 3-Methylheptane, 98%, Heptane, 3-methyl-, (S)-, CHEBI:89985, DTXCID70811044, LMFA11000606, AKOS015841882, LS-13530, DB-053299, M0334, NS00042590, D91318, Q2816006, Heptane, 3-methyl-, 3-Methylheptane, (+/-)-3-Methylheptane, 2-Ethylhexane, NSC 24845, 209-660-6 |
|---|---|
| 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 |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 39.3 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylheptane |
| Prediction Hob | 1.0 |
| Class | Saturated hydrocarbons |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 4.3 |
| Superclass | Hydrocarbons |
| Subclass | Alkanes |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H18 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LAIUFBWHERIJIH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.373 |
| Rotatable Bond Count | 4.0 |
| State | Liquid |
| Logd | 4.41 |
| Synonyms | 2-Ethylhexane, 3-Methyl-(S)-heptane, 3-Methyl-heptane, 3-methyl heptane |
| Esol Class | Soluble |
| Compound Name | 3-Methylheptane |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9680383999999993 |
| Inchi | InChI=1S/C8H18/c1-4-6-7-8(3)5-2/h8H,4-7H2,1-3H3 |
| Smiles | CCCCC(C)CC |
| Nring | 0.0 |
| 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 Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Michelia Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9712282