ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate

C12H20N2O2 — CID 579649

IUPACethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCC(C)(C)c1nc[nH]c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-10(15)6-7-12(3,4)11-9(2)13-8-14-11/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyYRCGFHZKHIHOFL-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.34
Rot. Bonds5

About ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate

ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate (PubChem CID 579649) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate.

Molecular Properties

Compound Nameethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate
PubChem CID579649
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Nameethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate
SMILESCCOC(=O)CCC(C)(C)c1nc[nH]c1C
InChIInChI=1S/C12H20N2O2/c1-5-16-10(15)6-7-12(3,4)11-9(2)13-8-14-11/h8H,5-7H2,1-4H3,(H,13,14)
InChIKeyYRCGFHZKHIHOFL-UHFFFAOYSA-N
XLogP2.34
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate?
The IUPAC name of ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate (CID 579649) is ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate.
What is the SMILES notation for ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate?
The canonical SMILES for ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate is CCOC(=O)CCC(C)(C)c1nc[nH]c1C.
What is the InChIKey of ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate?
The InChIKey is YRCGFHZKHIHOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-5-16-10(15)6-7-12(3,4)11-9(2)13-8-14-11/h8H,5-7H2,1-4H3,(H,13,14).
What are the key properties of ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate?
ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate has a molecular weight of 224.30 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-(5-methyl-1H-imidazol-4-yl)pentanoate is sourced from PubChem (CID 579649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).