2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate

C16H28N2O2 — CID 123182139

IUPAC2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCn1ccnc1)C(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-10-9-18-8-7-17-12-18/h7-8,12-13H,9-11H2,1-6H3
InChIKeyAYNNFEHMAWSITC-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.52
Rot. Bonds5

About 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate

2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate (PubChem CID 123182139) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate
PubChem CID123182139
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate
SMILESCC(C)(C)CC(C(=O)OCCn1ccnc1)C(C)(C)C
InChIInChI=1S/C16H28N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-10-9-18-8-7-17-12-18/h7-8,12-13H,9-11H2,1-6H3
InChIKeyAYNNFEHMAWSITC-UHFFFAOYSA-N
XLogP3.52
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-imidazol-1-ylethyl carbonate
CID 58743666
4-imidazol-1-ylbutyl 2,2-dimethylpropanoate
CID 121289390
methyl 2-amino-4-imidazol-1-ylbutanoate
CID 63041628
1-(2-methoxyethyl)imidazole
CID 14366840
methyl 2-(3-imidazol-1-ylpropylamino)-3-methylbutanoate
CID 54961185
1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]imidazole
CID 66705550
1-(11,11-dimethyldodecyl)imidazole
CID 118887404
2-amino-N-(2-imidazol-1-ylethyl)-4-methoxybutanamide
CID 62476777
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
1-[3-(2,2-dimethylpropoxy)propyl]imidazole
CID 166921523
2-amino-N-(2-imidazol-1-ylethyl)-2-methylpropanamide
CID 61325537
1-[14-(3,3-dimethylbutoxy)tetradecyl]imidazole
CID 126578367

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The IUPAC name of 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate (CID 123182139) is 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate.
What is the SMILES notation for 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The canonical SMILES for 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate is CC(C)(C)CC(C(=O)OCCn1ccnc1)C(C)(C)C.
What is the InChIKey of 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate?
The InChIKey is AYNNFEHMAWSITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-15(2,3)11-13(16(4,5)6)14(19)20-10-9-18-8-7-17-12-18/h7-8,12-13H,9-11H2,1-6H3.
What are the key properties of 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate?
2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate has a molecular weight of 280.41 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl 2-tert-butyl-4,4-dimethylpentanoate is sourced from PubChem (CID 123182139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).