ethyl 5-(1H-imidazol-2-yl)pentanoate

C10H16N2O2 — CID 173264973

IUPACethyl 5-(1H-imidazol-2-yl)pentanoate
SMILESCCOC(=O)CCCCc1ncc[nH]1
InChIInChI=1S/C10H16N2O2/c1-2-14-10(13)6-4-3-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyXPLDCBFWFSPSGB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.69
Rot. Bonds6

About ethyl 5-(1H-imidazol-2-yl)pentanoate

ethyl 5-(1H-imidazol-2-yl)pentanoate (PubChem CID 173264973) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-(1H-imidazol-2-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(1H-imidazol-2-yl)pentanoate
PubChem CID173264973
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 5-(1H-imidazol-2-yl)pentanoate
SMILESCCOC(=O)CCCCc1ncc[nH]1
InChIInChI=1S/C10H16N2O2/c1-2-14-10(13)6-4-3-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyXPLDCBFWFSPSGB-UHFFFAOYSA-N
XLogP1.69
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.69
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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Related Compounds

ethyl 5-(5-methyl-1H-imidazol-2-yl)pentanoate
CID 54429069
2-hexadecyl-1H-imidazole;urea
CID 174763574
ethyl 6-(1H-imidazol-2-ylsulfanyl)hexanoate
CID 103705443
3-[3-(3-ethoxy-3-oxopropyl)-5-(1H-imidazol-2-ylmethyl)phenyl]propanoic acid
CID 70341673
2-butyl-1H-imidazole;hexanoic acid
CID 175164203
2-decyl-1H-imidazole
CID 3089145
2-octyl-1H-imidazole
CID 18347297
2-dodecyl-1H-imidazole
CID 22019838
2-octadecyl-1H-imidazole
CID 54221067
2-[4-(2-ethoxyethoxy)butyl]-1H-imidazole
CID 173264611
diethyl hexanedioate
CID 160747628
2-hexadecyl-1H-imidazole;hydrobromide
CID 175342933

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-imidazol-2-yl)pentanoate?
The IUPAC name of ethyl 5-(1H-imidazol-2-yl)pentanoate (CID 173264973) is ethyl 5-(1H-imidazol-2-yl)pentanoate.
What is the SMILES notation for ethyl 5-(1H-imidazol-2-yl)pentanoate?
The canonical SMILES for ethyl 5-(1H-imidazol-2-yl)pentanoate is CCOC(=O)CCCCc1ncc[nH]1.
What is the InChIKey of ethyl 5-(1H-imidazol-2-yl)pentanoate?
The InChIKey is XPLDCBFWFSPSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-2-14-10(13)6-4-3-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of ethyl 5-(1H-imidazol-2-yl)pentanoate?
ethyl 5-(1H-imidazol-2-yl)pentanoate has a molecular weight of 196.25 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-imidazol-2-yl)pentanoate is sourced from PubChem (CID 173264973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).