3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid

C10H16N2O2 — CID 81003658

IUPAC3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C10H16N2O2/c1-10(2,7-9(13)14)6-8-11-4-5-12(8)3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyFQJVLNCWKHQQFL-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.46
Rot. Bonds4

About 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid

3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid (PubChem CID 81003658) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
PubChem CID81003658
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
SMILESCn1ccnc1CC(C)(C)CC(=O)O
InChIInChI=1S/C10H16N2O2/c1-10(2,7-9(13)14)6-8-11-4-5-12(8)3/h4-5H,6-7H2,1-3H3,(H,13,14)
InChIKeyFQJVLNCWKHQQFL-UHFFFAOYSA-N
XLogP1.46
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
2-(4-bromo-2,2-dimethylpentyl)-1-methylimidazole
CID 79762189
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
CID 65287582
4-(1-methylimidazol-2-yl)butanoic acid;hydrobromide
CID 175058190
2-methyl-1-(1-methylimidazol-2-yl)butan-2-amine
CID 79743993
3,3-dimethyl-4-(1-methylimidazol-2-yl)-N-propan-2-ylbutan-1-amine
CID 81021659
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
10-(1-methylimidazol-2-yl)decanoic acid
CID 69479217
1-methoxy-2-methyl-3-(1-methylimidazol-2-yl)propan-2-ol
CID 79744678
4-[(1-methylimidazol-2-yl)methyl]heptan-4-ol
CID 114865873

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid?
The IUPAC name of 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid (CID 81003658) is 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid is Cn1ccnc1CC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid?
The InChIKey is FQJVLNCWKHQQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-10(2,7-9(13)14)6-8-11-4-5-12(8)3/h4-5H,6-7H2,1-3H3,(H,13,14).
What are the key properties of 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid?
3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid has a molecular weight of 196.25 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid is sourced from PubChem (CID 81003658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).