2-Methylbutanoic acid
PubChem CID: 8314
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| Compound Synonyms | 2-Methylbutanoic acid, 2-METHYLBUTYRIC ACID, 116-53-0, DL-2-Methylbutyric acid, Butanoic acid, 2-methyl-, Ethylmethylacetic acid, 2-Methyl butyric acid, 600-07-7, Carbomer 934, Methylethylacetic acid, 2-Methybutyric acid, Active valeric acid, Butyric acid, 2-methyl-, alpha-Methylbutyric acid, 9007-16-3, Methylbutyric acid, (+/-)-2-Methylbutyric acid, 2-methyl-butanoic acid, FEMA No. 2695, alpha-methyl butyric Acid, NSC 7304, 2-methyl-butyric acid, PX7ZNN5GXK, MFCD00002669, .alpha.-Methylbutyric acid, DL-2-Methyl-d3-butyricAcid, DTXSID5021621, CHEBI:37070, NSC-7304, Synthalen M, Acrypol 934, Carbopol 934, DTXCID301621, Valeric acid, active, Carbomer 934 (Technical Grade), Butanoic acid, methyl-, Methylbutyricacid, 2-Methylbutyric acid (VAN), CAS-116-53-0, Carbopol 974P, 2-Methylbutyric acid (natrual), (+)-2-methylbutanoic acid, UNII-PX7ZNN5GXK, EINECS 204-145-2, EINECS 209-982-7, (R)-2-Methylbutyric Acid-d3, (1)-2-Methylbutyric acid, BRN 1098537, AI3-24202, MFCD09029093, Ethylmethylacetate, 2-Ethylpropionate, 2-Methyl Butyrate, 2-METHYLBUTANOIC ACID (DL), 2-Methylbutanoicacid, Pokty(acrylic acid), DL-2-Methylbutyrate, 2-Ethylpropionic acid, D-2-Methyl Butyrate, DL-2-Methy Butyrate, butane-2-carboxylic acid, rac-2-methylbutanoic acid, D-2-Methyl Butyric acid, DL-2-Methy Butyric acid, (+/-)-2-Methylbutyrate, EC 204-145-2, SCHEMBL49960, 2-Methyl-Butyric Acid Anion, 2-Methylbutyric acid, 98%, (RS)-2-methyl-butyric acid, 4-02-00-00889 (Beilstein Handbook Reference), MLS001055480, Carbomer 934 [USAN:NF], CHEMBL1160012, NSC7304, (.+/-.)-2-Methylbutanoic acid, HMS2270O06, 2-METHYLBUTYRIC ACID, DL-, 1346617-08-0, 2-METHYLBUTYRIC ACID [FCC], 2-METHYLBUTYRIC ACID [FHFI], Tox21_201807, Tox21_303584, LMFA01020072, 2-Methylbutyric acid, >=98%, FG, Butanoic acid, 2-methyl-, (+ -), DL-.ALPHA.-METHYLBUTYRIC ACID, AKOS000121120, AKOS016843247, CS-W001942, FC44408, SB47880, NCGC00090971-01, NCGC00090971-02, NCGC00257513-01, NCGC00259356-01, 2-Methylbutyric acid, analytical standard, FM159331, PD041098, SMR000112113, SY115833, Methyl-2 Butyric Acid (Optically Active), DB-003300, M0181, NS00007338, EN300-27063, C18319, Q209433, (+/-)-2-Methylbutyric acid, natural, >=98%, FG, F0001-0289, Z237374874, (2R)-(-)-2-methylbutyric acid, R)-(-)-2-methylbutanoic acid |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 37.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Branched fatty acids |
| Deep Smiles | CCC=O)O))CC |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Fatty acyls |
| Description | Ethylmethylacetic acid is a carboxylic acid found in low amounts in normal humans (PMID 3372640) It has been described in the urine of individuals with 2-ethylhydracrylic aciduria associated with short/branched-chain acyl-CoA dehydrogenase deficiency (due to ACADSB gene mutations, OMIM 600301) (PMID 15615815) [HMDB] |
| Classyfire Subclass | Fatty acids and conjugates |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 68.5 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P22309, Q7Z4W1, Q8VC69, Q80UJ1, Q13148 |
| Iupac Name | 2-methylbutanoic acid |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acids and conjugates |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLAMNBDJUVNPJU-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.35 |
| Rotatable Bond Count | 2.0 |
| State | Solid |
| Logd | 2.241 |
| Synonyms | (+/-)-2-methylbutyrate, (+/-)-2-methylbutyric acid, 2-Ethylpropanoic acid, 2-Ethylpropionate, 2-Ethylpropionic acid, 2-Methybutyrate, 2-Methybutyric acid, 2-Methyl butyrate, 2-Methyl butyric acid, 2-Methyl-n-butyric acid, 2-Methylbutanoate, 2-Methylbutanoic acid, 2-Methylbutyrate, 2-Methylbutyric acid, a-Methyl butyrate, a-Methyl butyric acid, a-Methylbutyrate, a-Methylbutyric acid, Active valeric acid, alpha-Methyl butyrate, alpha-Methyl butyric acid, alpha-Methyl-n-butyric acid, alpha-Methylbutyrate, alpha-Methylbutyric acid, Butane-2-carboxylate, Butane-2-carboxylic acid, Butyric acid, 2-methyl- (6CI,8CI), Butyric acid, alpha-methyl- (3CI), D-2-Methyl butyrate, D-2-Methyl butyric acid, DL-2-Methy butyrate, DL-2-Methy butyric acid, DL-2-Methylbutyrate, Ethylmethylacetate, Ethylmethylacetic acid, FEMA 2695, Methylethylacetate, Methylethylacetic acid, α-methyl butyrate, α-methyl butyric acid, α-methylbutyrate, α-methylbutyric acid, Α-methyl butyrate, Α-methyl butyric acid, Α-methylbutyrate, Α-methylbutyric acid, DL-2-Methylbutyric acid, 2-Methylbutyrate, (+-)-isomer, 2-Methylbutyrate, sodium salt, RS-2-Methylbutyrate, 2-methyl butanoic acid, 2-methyl-butanoic-acid, 2-methyl-butyric-acid, 2-methylbutanoic acid, 2-methylbutyrate, 2-methylbutyric acid, 2-methylbutyricacid, methylethyl acetic acid, methylethylacetic acid |
| Substituent Name | Methyl-branched fatty acid, Monocarboxylic acid or derivatives, Carboxylic acid, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CC(=O)O |
| Compound Name | 2-Methylbutanoic acid |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | True |
| 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 | -1.0846245999999997 |
| Inchi | InChI=1S/C5H10O2/c1-3-4(2)5(6)7/h4H,3H2,1-2H3,(H,6,7) |
| Smiles | CCC(C)C(=O)O |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Methyl-branched fatty acids |
| Np Classifier Superclass | Fatty Acids and Conjugates |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Acutiloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Archangelica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2001.9699689 - 3. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
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