4-Methylpentyl 4-methylvalerate
PubChem CID: 88168807
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| Compound Synonyms | 4-Methylpentyl 4-methylpentanoate, 4-Methylpentyl 4-methylvalerate, Isohexyl isocaproate, 35852-42-7, CI3RHY3QTP, Fema No. 4749, UNII-CI3RHY3QTP, 4-Methylpentanoic acid, 4-methylpentyl ester, Pentanoic acid, 4-methyl-, 4-methylpentyl ester, Isohexyl-isocaproat, starbld0006169, Isohexyl isocaproic acid, SCHEMBL7591037, DTXSID201346138, 4-Methylpentyl 4-methylvalerate, >=95%, AS-86891, Q63392175 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCCOC=O)CCCC)C)))))))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Fatty acyls |
| Description | Isohexyl isocaproate is a member of the class of compounds known as fatty acid esters. Fatty acid esters are carboxylic ester derivatives of a fatty acid. Isohexyl isocaproate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Isohexyl isocaproate can be found in a number of food items such as pepper (c. frutescens), orange bell pepper, pepper (c. annuum), and yellow bell pepper, which makes isohexyl isocaproate a potential biomarker for the consumption of these food products. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 150.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methylpentyl 4-methylpentanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H24O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BQOKYGYERMXUDU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9166666666666666 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 4-Methylpentyl 4-methylpentanoic acid, Isohexyl isocaproic acid, isohexylisocaproate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | 4-Methylpentyl 4-methylvalerate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 200.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 200.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 200.32 |
| Gi Absorption | True |
| 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 | -2.9353963999999997 |
| Inchi | InChI=1S/C12H24O2/c1-10(2)6-5-9-14-12(13)8-7-11(3)4/h10-11H,5-9H2,1-4H3 |
| Smiles | CC(C)CCCOC(=O)CCC(C)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Capsicum Annum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Capsicum Baccatum (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Capsicum Festigiatum (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Capsicum Frutescens (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Capsicum Minimum (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Capsicum Tetragonum (Plant) Rel Props:Reference: