3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate

C11H18N2O2 — CID 11745900

IUPAC3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)10(14)15-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyQRNQDILWLCKUGC-UHFFFAOYSA-N
MW210.28 g/mol
LogP1.93
Rot. Bonds4

About 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate

3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate (PubChem CID 11745900) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate
PubChem CID11745900
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCCc1cnc[nH]1
InChIInChI=1S/C11H18N2O2/c1-11(2,3)10(14)15-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13)
InChIKeyQRNQDILWLCKUGC-UHFFFAOYSA-N
XLogP1.93
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate (CID 11745900) is 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCc1cnc[nH]1.
What is the InChIKey of 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate?
The InChIKey is QRNQDILWLCKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-11(2,3)10(14)15-6-4-5-9-7-12-8-13-9/h7-8H,4-6H2,1-3H3,(H,12,13).
What are the key properties of 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate?
3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate has a molecular weight of 210.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 11745900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).