2-butyl-1H-imidazole;hexanoic acid

C13H24N2O2 — CID 175164203

IUPAC2-butyl-1H-imidazole;hexanoic acid
SMILESCCCCCC(=O)O.CCCCc1ncc[nH]1
InChIInChI=1S/C7H12N2.C6H12O2/c1-2-3-4-7-8-5-6-9-7;1-2-3-4-5-6(7)8/h5-6H,2-4H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8)
InChIKeyHDWCULVQQOFCSQ-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.40
Rot. Bonds7

About 2-butyl-1H-imidazole;hexanoic acid

2-butyl-1H-imidazole;hexanoic acid (PubChem CID 175164203) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 2-butyl-1H-imidazole;hexanoic acid.

Molecular Properties

Compound Name2-butyl-1H-imidazole;hexanoic acid
PubChem CID175164203
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name2-butyl-1H-imidazole;hexanoic acid
SMILESCCCCCC(=O)O.CCCCc1ncc[nH]1
InChIInChI=1S/C7H12N2.C6H12O2/c1-2-3-4-7-8-5-6-9-7;1-2-3-4-5-6(7)8/h5-6H,2-4H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8)
InChIKeyHDWCULVQQOFCSQ-UHFFFAOYSA-N
XLogP3.40
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 160978444
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CID 54221067
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CID 3089145
3-(1H-imidazol-2-yl)propanoic acid;dihydrochloride
CID 70511103
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933
2-butyl-1H-imidazole;cyclohexane
CID 173413359
ethyl 5-(1H-imidazol-2-yl)pentanoate
CID 173264973
N,N-bis[3-(1H-imidazol-2-yl)propyl]heptan-1-amine
CID 140833493
N-(1H-imidazol-2-ylmethyl)-N-methylheptanamide
CID 63940803
4-[[1H-imidazol-2-ylmethyl(methyl)carbamoyl]-methylamino]butanoic acid
CID 64518115
4-(1H-imidazol-2-yl)-2-oxobutanoic acid
CID 82413460
CID 87141410
CID 87141410

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1H-imidazole;hexanoic acid?
The IUPAC name of 2-butyl-1H-imidazole;hexanoic acid (CID 175164203) is 2-butyl-1H-imidazole;hexanoic acid.
What is the SMILES notation for 2-butyl-1H-imidazole;hexanoic acid?
The canonical SMILES for 2-butyl-1H-imidazole;hexanoic acid is CCCCCC(=O)O.CCCCc1ncc[nH]1.
What is the InChIKey of 2-butyl-1H-imidazole;hexanoic acid?
The InChIKey is HDWCULVQQOFCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C6H12O2/c1-2-3-4-7-8-5-6-9-7;1-2-3-4-5-6(7)8/h5-6H,2-4H2,1H3,(H,8,9);2-5H2,1H3,(H,7,8).
What are the key properties of 2-butyl-1H-imidazole;hexanoic acid?
2-butyl-1H-imidazole;hexanoic acid has a molecular weight of 240.35 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1H-imidazole;hexanoic acid is sourced from PubChem (CID 175164203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).