2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate

C12H21N2O3+ — CID 87551991

IUPAC2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate
SMILESCCCCOCCOC(=O)Cc1[nH]cc[n+]1C
InChIInChI=1S/C12H20N2O3/c1-3-4-7-16-8-9-17-12(15)10-11-13-5-6-14(11)2/h5-6H,3-4,7-10H2,1-2H3/p+1
InChIKeyWLNVUNLJKGEWNJ-UHFFFAOYSA-O
MW241.31 g/mol
LogP0.74
Rot. Bonds8

About 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate

2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate (PubChem CID 87551991) has the molecular formula C12H21N2O3+ and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate.

Molecular Properties

Compound Name2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate
PubChem CID87551991
Molecular FormulaC12H21N2O3+
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC Name2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate
SMILESCCCCOCCOC(=O)Cc1[nH]cc[n+]1C
InChIInChI=1S/C12H20N2O3/c1-3-4-7-16-8-9-17-12(15)10-11-13-5-6-14(11)2/h5-6H,3-4,7-10H2,1-2H3/p+1
InChIKeyWLNVUNLJKGEWNJ-UHFFFAOYSA-O
XLogP0.74
TPSA55.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 25215514
2-butoxyethyl 2-aminoacetate
CID 61304060
2-(2-butoxyethoxy)ethyl pentanoate
CID 57063058
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
3-butyl-2-[2-[2-[2-(3-butyl-1H-imidazol-3-ium-2-yl)ethoxy]ethoxy]ethyl]-1H-imidazol-3-ium
CID 175885635
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
bis[2-(2-butoxyethoxy)ethyl] oxalate
CID 3521781
2-(2-butoxyethoxy)ethyl octadecanoate
CID 3022830
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
2-butoxyethyl octadecanoate;butyl octadecanoate
CID 162130096
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl hydrogen carbonate
CID 87841701
2-(2-butoxyethoxy)ethyl acetate;2-butoxyethyl acetate
CID 158130160

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate?
The IUPAC name of 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate (CID 87551991) is 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate.
What is the SMILES notation for 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate?
The canonical SMILES for 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate is CCCCOCCOC(=O)Cc1[nH]cc[n+]1C.
What is the InChIKey of 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate?
The InChIKey is WLNVUNLJKGEWNJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H20N2O3/c1-3-4-7-16-8-9-17-12(15)10-11-13-5-6-14(11)2/h5-6H,3-4,7-10H2,1-2H3/p+1.
What are the key properties of 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate?
2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate has a molecular weight of 241.31 g/mol, XLogP of 0.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate is sourced from PubChem (CID 87551991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).