(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate

C16H21N2O3+ — CID 91585387

IUPAC(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(O)c1ccccc1
InChIInChI=1S/C16H21N2O3/c1-3-4-10-18-12-11-17(2)16(18)21-15(20)14(19)13-8-6-5-7-9-13/h5-9,11-12,14,19H,3-4,10H2,1-2H3/q+1
InChIKeyDRFFFXDUNORPAZ-UHFFFAOYSA-N
MW289.36 g/mol
LogP1.75
Rot. Bonds6

About (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate

(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate (PubChem CID 91585387) has the molecular formula C16H21N2O3+ and a molecular weight of 289.36 g/mol. Its IUPAC name is (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
PubChem CID91585387
Molecular FormulaC16H21N2O3+
Molecular Weight289.36 g/mol
Exact Mass289.15
IUPAC Name(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate
SMILESCCCCn1cc[n+](C)c1OC(=O)C(O)c1ccccc1
InChIInChI=1S/C16H21N2O3/c1-3-4-10-18-12-11-17(2)16(18)21-15(20)14(19)13-8-6-5-7-9-13/h5-9,11-12,14,19H,3-4,10H2,1-2H3/q+1
InChIKeyDRFFFXDUNORPAZ-UHFFFAOYSA-N
XLogP1.75
TPSA55.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(1-butyl-3-methylimidazol-3-ium-2-yl) carbonate
CID 91051628
(1-butyl-3-methylimidazol-3-ium-2-yl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 90882736
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
1-butyl-3-methylimidazol-3-ium-2-carboxylic acid
CID 11954670
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
(1-butyl-3-methylimidazol-3-ium-2-yl) methanesulfonate
CID 57483572
1-butyl-2,3-dimethylimidazol-3-ium benzoate
CID 87436248
sodium;ethyl 2-hydroxy-2-phenylacetate;hydride
CID 175364908
ethyl 2-hydroxy-2-phenylacetate;methane;dihydrochloride
CID 174768847
[butyl(dimethyl)silyl] (2R)-2-hydroxy-2-phenylacetate
CID 70086946
phenyl (2R)-2-hydroxy-2-phenylacetate
CID 15685596
1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11215194

Frequently Asked Questions

What is the IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate?
The IUPAC name of (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate (CID 91585387) is (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate.
What is the SMILES notation for (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate?
The canonical SMILES for (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate is CCCCn1cc[n+](C)c1OC(=O)C(O)c1ccccc1.
What is the InChIKey of (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate?
The InChIKey is DRFFFXDUNORPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N2O3/c1-3-4-10-18-12-11-17(2)16(18)21-15(20)14(19)13-8-6-5-7-9-13/h5-9,11-12,14,19H,3-4,10H2,1-2H3/q+1.
What are the key properties of (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate?
(1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate has a molecular weight of 289.36 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butyl-3-methylimidazol-3-ium-2-yl) 2-hydroxy-2-phenylacetate is sourced from PubChem (CID 91585387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).