1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate

C10H16N2O3 — CID 141292100

IUPAC1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate
SMILESCCCC(O)OC(=O)Cc1nccn1C
InChIInChI=1S/C10H16N2O3/c1-3-4-9(13)15-10(14)7-8-11-5-6-12(8)2/h5-6,9,13H,3-4,7H2,1-2H3
InChIKeyXFHAFRMJKRNORM-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.62
Rot. Bonds5

About 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate

1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate (PubChem CID 141292100) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate.

Molecular Properties

Compound Name1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate
PubChem CID141292100
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate
SMILESCCCC(O)OC(=O)Cc1nccn1C
InChIInChI=1S/C10H16N2O3/c1-3-4-9(13)15-10(14)7-8-11-5-6-12(8)2/h5-6,9,13H,3-4,7H2,1-2H3
InChIKeyXFHAFRMJKRNORM-UHFFFAOYSA-N
XLogP0.62
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(1-methylimidazol-2-yl)heptane-3,4-diol
CID 103455046
1-(1-methylimidazol-2-yl)-4-propylheptan-3-one
CID 115811810
1-(1-methylimidazol-2-yl)heptan-2-one
CID 115580314
3-amino-4-methoxy-1-(1-methylimidazol-2-yl)butan-2-one
CID 116594114
3-amino-1-(1-methylimidazol-2-yl)butan-2-one
CID 116551768
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
8-(1-methylimidazol-2-yl)octan-4-ol
CID 114532164
1-(1-methylimidazol-2-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105116272
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
2-ethyl-1-methylimidazole;ethyl(trihydroxy)phosphanium
CID 174757497
hydron;2-(1-methylimidazol-2-yl)acetic acid;hexafluorophosphate
CID 174920085

Frequently Asked Questions

What is the IUPAC name of 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate?
The IUPAC name of 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate (CID 141292100) is 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate.
What is the SMILES notation for 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate?
The canonical SMILES for 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate is CCCC(O)OC(=O)Cc1nccn1C.
What is the InChIKey of 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate?
The InChIKey is XFHAFRMJKRNORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-4-9(13)15-10(14)7-8-11-5-6-12(8)2/h5-6,9,13H,3-4,7H2,1-2H3.
What are the key properties of 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate?
1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate has a molecular weight of 212.25 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxybutyl 2-(1-methylimidazol-2-yl)acetate is sourced from PubChem (CID 141292100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).