2-Methylheptane
PubChem CID: 11594
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| Compound Synonyms | 2-METHYLHEPTANE, 592-27-8, Heptane, 2-methyl-, 2-methyl-heptane, Methylheptane, YU6SU8CCVB, EINECS 209-747-9, NSC 24844, NSC-24844, 28777-67-5, DTXSID2060460, Hexane, dimethyl-, DIMETHYLHEXANE, MFCD00009518, Heptane, 2methyl, NSC24844, UNII-YU6SU8CCVB, 2-Methylheptane, 98%, DTXCID7042566, CHEBI:88849, (CH3)2CH(CH2)4CH3, LMFA11000604, AKOS015841664, LS-13531, DB-053342, M0519, NS00022455, D91346, Q2493733, 209-747-9 |
|---|---|
| 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 | CCCCCCC)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Saturated hydrocarbons |
| Description | 2-methylheptane is a member of the class of compounds known as branched alkanes. Branched alkanes are acyclic branched hydrocarbons having the general formula CnH2n+2. Thus, 2-methylheptane is considered to be a hydrocarbon lipid molecule. 2-methylheptane can be found in black elderberry, which makes 2-methylheptane a potential biomarker for the consumption of this food product. 2-methylheptane can be found primarily in saliva. 2-methylheptane is a non-carcinogenic (not listed by IARC) potentially toxic compound. 2-methylheptane is a branched alkane isomeric to octane. Its structural formula is (CH3)2CH(CH2)4CH3 . Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration (A600) (T3DB). |
| Classyfire Subclass | Alkanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 37.3 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-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 | JVSWJIKNEAIKJW-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -4.563 |
| Rotatable Bond Count | 4.0 |
| State | liquid |
| Logd | 4.551 |
| Synonyms | Dimethylhexane, Heptane, 2-methyl-, Hexane, dimethyl-, Isooctane, 2-methylheptane, methylheptane |
| Esol Class | Soluble |
| Compound Name | 2-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 | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.9680383999999993 |
| Inchi | InChI=1S/C8H18/c1-4-5-6-7-8(2)3/h8H,4-7H2,1-3H3 |
| Smiles | CCCCCC(C)C |
| 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 Anaphalis Margaritacea (Plant) Rel Props:Reference:https://doi.org/10.20959/wjpr201714-9923 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Absinthium (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2015.1010605 - 3. Outgoing r'ship
FOUND_INto/from Asystasia Gangetica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643975 - 4. Outgoing r'ship
FOUND_INto/from Bacopa Monnieri (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Canavalia Virosa (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Cicuta Virosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cnidium Monieri (Plant) Rel Props:Reference: - 8. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Fluegga Virosa (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Flueggea Virosa (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Gratiola Monnieri (Plant) Rel Props:Reference: - 13. Outgoing r'ship
FOUND_INto/from Hypericum Perforatum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699192 - 14. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1477 - 15. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Reference: - 16. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all