Methyl 4-methyl-4-nitropentanoate
PubChem CID: 247995
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Methyl 4-methyl-4-nitropentanoate, 16507-02-1, Methyl 4-nitro-4-valerate, Pentanoic acid, 4-methyl-4-nitro-, methyl ester, 4-nitro-4-methylpentanoic acid methyl ester, DTXSID30289780, Valeric acid, 4-methyl-4-nitro-, methyl ester, methyl 4-methyl-4-nitro-pentanoate, NSC63913, MFCD00047757, 4-methyl-4-nitropentanoic acid methyl ester, 4-methyl-4-nitro-pentanoic acid methyl ester, NCIOpen2_000057, SCHEMBL475682, SCHEMBL17347350, DTXCID20240926, ALBB-013452, NSC-63913, AKOS005174185, METHYL 4-METHYL-4-NITROVALERATE, LS-04188, Methyl 4-methyl-4-nitropentanoate, 96%, DB-043609, CS-0163759, 4-nitro-4-methylpentanoic acid, methyl ester, A810620, 627-862-6 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | COC=O)CCC[N+]=O)[O-]))C)C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 182.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 4-methyl-4-nitropentanoate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H13NO4 |
| Inchi Key | MROVMGGCWUQHMR-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | pentanoic,acid, 4-methyl-4-nitro-,methyl ester |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O, C[N+](=O)[O-] |
| Compound Name | Methyl 4-methyl-4-nitropentanoate |
| Exact Mass | 175.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 175.084 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 175.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H13NO4/c1-7(2,8(10)11)5-4-6(9)12-3/h4-5H2,1-3H3 |
| Smiles | CC(C)(CCC(=O)OC)[N+](=O)[O-] |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Allium Ascalonicum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662606