2-Isopropylpentanoic acid

Details

• Internal ID: e22e0c0f-82ca-4db8-af62-857b95497a35
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Branched fatty acids > Methyl-branched fatty acids
• IUPAC Name: 2-propan-2-ylpentanoic acid
• SMILES (Canonical): CCCC(C(C)C)C(=O)O
• SMILES (Isomeric): CCCC(C(C)C)C(=O)O
• InChI: InChI=1S/C8H16O2/c1-4-5-7(6(2)3)8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10)
• InChI Key: ODPKTGAWWHZBOY-UHFFFAOYSA-N
• Popularity: 9 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.21 g/mol
• Exact Mass: 144.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.50

Synonyms

• 2-Isopropylpentanoic acid
• 2-(PROPAN-2-YL)PENTANOIC ACID
• 2-Isopropylvaleric acid
• 2-propan-2-ylpentanoic acid
• Pentanoic acid, 2-(1-methylethyl)-
• rac 2-Isopropyl Pentanoic Acid (Sodium Valproate Impurity C)
• 2B1J2157CO
• MFCD09753824
• 2-(1-Methylethyl)pentanoic acid
• UNII-2B1J2157CO
• rac 2-Isopropyl Pentanoic Acid
• EINECS 263-529-8
• 2-Isopropylpentanoicacid
• SCHEMBL967949
• CHEMBL238698
• DTXSID70881262
• 2-ISOPROPYL PENTANOIC ACID
• AKOS010363565
• (2RS)-2-(1-Methylethyl)pentanoic Acid
• AS-48149
• SY146898
• CS-0225045
• FT-0670537
• EN300-122350
• F19287
• VALPROIC ACID IMPURITY C [EP IMPURITY]
• Q27254501
• Z756391686
• Rac 2-isopropyl pentanoic acid(sodium valproate impurity c)
• 2-(1-Methylethyl)pentanoic Acid Sodium Valproate Impurity C
• Valproic Acid Imp. C (EP); Valproic Acid USP Related Compound B; Valproic Acid USP RC B; (2RS)-2-(1-Methylethyl)pentanoicAcid; Valproic Acid Related Compound B; Valproic Acid Impurity C

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	97.88%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.61%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.36%	90.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.75%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.36%	99.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.77%	96.47%

Plants that contains it

• Foeniculum vulgare

Cross-Links

• PubChem: 147513
• LOTUS: LTS0197428
• wikiData: Q27254501