Methyl acetoacetate
PubChem CID: 7757
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| Compound Synonyms | METHYL ACETOACETATE, Methyl 3-oxobutanoate, 105-45-3, Methylacetoacetate, Acetoacetic acid methyl ester, Methyl acetylacetate, Methyl 3-oxobutyrate, Butanoic acid, 3-oxo-, methyl ester, Methyl acetylacetonate, 3-Oxobutanoic acid methyl ester, Acetoacetic methyl ester, Acetoacetic acid, methyl ester, 1-Methoxybutane-1,3-dione, Methylacetoacetic acid, Methylester kyseliny acetoctove, CCRIS 2302, HSDB 1083, EINECS 203-299-8, CW4I82QAX1, Methylester kyseliny acetoctove [Czech], DTXSID9026716, AI3-06000, 3-oxo-Butanoic acid methyl ester, MFCD00008784, Acetoacetic acid-methyl ester, DTXCID706716, 3-Oxobutyric Acid Methyl Ester, 3-oxo-butyric acid methyl ester, CHEMBL3186053, METHYL ACETOACETATE [MI], EC 203-299-8, METHYL ACETOACETATE [HSDB], UNII-CW4I82QAX1, methyl acetoactate, methylaceto acetate, Methyl 3oxobutyrate, methyl aceto acetate, Methyl 3oxobutanoate, MeCOCH2COOMe, methyl-3-oxobutanoate, methyl 3-oxo-butyrate, 1Methoxybutane1,3dione, Acetoacetate methyl ester, Methyl 3-oxobutanoic acid, SCHEMBL1162, Methyl acetoacetate, >=99%, METHYL-3-OXO-BUTYRATE, 3Oxobutanoic acid methyl ester, aceto-acetic acid methyl ester, methyl 3-oxidanylidenebutanoate, Methyl acetylacetate (Standard), HY-Y1298R, 3-oxobutanoic acid, methyl ester, CHEBI:166454, Butanoic acid, 3oxo, methyl ester, HY-Y1298, Tox21_200162, BBL011420, BDBM50502126, s3091, STL146527, AKOS000118978, Methyl acetoacetate, analytical standard, NCGC00248545-01, NCGC00257716-01, CAS-105-45-3, BUTANOIC ACID, 3-OXO-METHYL ESTER, Methyl acetoacetate, ReagentPlus(R), 99%, A0650, CS-0017265, NS00004928, EN300-19130, D70329, A801244, BUTANOIC ACID, 3-OXO-METHYL ESTER (9CI), Methyl acetoacetate, Lonza quality, >=99% (GC), Methyl acetoacetate, Vetec(TM) reagent grade, 98%, Q63395658, F0001-0105, Z104472888, Methyl acetoacetate, produced by Wacker Chemie AG, Burghausen, Germany, >=99.0% (GC), 203-299-8 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Oxo fatty acids |
| Deep Smiles | COC=O)CC=O)C |
| Heavy Atom Count | 8.0 |
| Classyfire Class | Keto acids and derivatives |
| Description | Methylacetoacetic acid has been identified in the urine of patients with an inherited deficiency of propionyl-CoA carboxylase (PMID 630060), and after isoleucine loading in the diagnosis of 2-methylacetoacetyl-CoA thiolase deficiency. (PMID 1861461) [HMDB] |
| Classyfire Subclass | Beta-keto acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q2M2H8 |
| Iupac Name | methyl 3-oxobutanoate |
| Prediction Hob | 1.0 |
| Class | Keto acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 0.0 |
| Superclass | Organic acids and derivatives |
| Subclass | Beta-keto acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WRQNANDWMGAFTP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -0.006 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | -0.924 |
| Synonyms | 1-Methoxybutane-1,3-dione, 3-oxo-Butanoate, 3-oxo-Butanoic acid, 3-oxo-Butanoic acid methyl ester, 3-Oxobutanoate, 3-Oxobutanoic acid, 3-Oxobutanoic acid methyl ester, 3-Oxobutyric acid methyl ester, Acetoacetate methyl ester, Acetoacetic acid methyl ester, Acetoacetic methyl ester, Methyl 3-oxobutanoate, Methyl 3-oxobutanoic acid, Methyl 3-oxobutyrate, Methyl acetoacetate, Methyl acetylacetate, Methyl acetylacetonate, Methylacetoacetate, acetoacetic acid methyl ester |
| Esol Class | Very soluble |
| Functional Groups | CC(C)=O, COC(C)=O |
| Compound Name | Methyl acetoacetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 116.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 116.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 116.11 |
| 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 | -0.3430192 |
| Inchi | InChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3 |
| Smiles | CC(=O)CC(=O)OC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Beta-keto acids and derivatives |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Capsella Bursa-Pastoris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Persicaria Bistorta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10662600