methyl 6-(1H-imidazol-5-yl)hexanoate

C10H16N2O2 — CID 151564733

IUPACmethyl 6-(1H-imidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCCc1cnc[nH]1
InChIInChI=1S/C10H16N2O2/c1-14-10(13)6-4-2-3-5-9-7-11-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyQDEUERUYASXZCW-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.69
Rot. Bonds6

About methyl 6-(1H-imidazol-5-yl)hexanoate

methyl 6-(1H-imidazol-5-yl)hexanoate (PubChem CID 151564733) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 6-(1H-imidazol-5-yl)hexanoate.

Molecular Properties

Compound Namemethyl 6-(1H-imidazol-5-yl)hexanoate
PubChem CID151564733
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl 6-(1H-imidazol-5-yl)hexanoate
SMILESCOC(=O)CCCCCc1cnc[nH]1
InChIInChI=1S/C10H16N2O2/c1-14-10(13)6-4-2-3-5-9-7-11-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)
InChIKeyQDEUERUYASXZCW-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

10-(1H-imidazol-5-yl)decan-2-one
CID 170211337
methyl 4-(1H-imidazol-5-ylmethylamino)butanoate
CID 62763202
methyl 3-[2-(1H-imidazol-5-yl)ethylsulfamoyl]propanoate
CID 65231275
5-hexyl-1H-imidazole
CID 14225142
5-[6-[6-(1H-imidazol-5-yl)hexoxy]hexyl]-1H-imidazole
CID 69024759
N-[2-(1H-imidazol-5-yl)ethyl]heptanamide
CID 14712098
N-[2-(1H-imidazol-5-yl)ethyl]hexadecanamide
CID 171117218
2-[2-(dimethylamino)ethoxy]ethyl 4-(1H-imidazol-5-yl)butanoate
CID 129095336
methyl 4-[1H-imidazole-5-carbonyl(methyl)amino]butanoate
CID 62659533
[[(2S)-2-[(R)-amino(phenyl)methyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoyl]amino] 6-(1H-imidazol-5-yl)hexanoate
CID 174472757
dimethyl dotriacontanedioate
CID 14325565
5-bromo-N-[2-(1H-imidazol-5-yl)ethyl]pentanamide
CID 107910201

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1H-imidazol-5-yl)hexanoate?
The IUPAC name of methyl 6-(1H-imidazol-5-yl)hexanoate (CID 151564733) is methyl 6-(1H-imidazol-5-yl)hexanoate.
What is the SMILES notation for methyl 6-(1H-imidazol-5-yl)hexanoate?
The canonical SMILES for methyl 6-(1H-imidazol-5-yl)hexanoate is COC(=O)CCCCCc1cnc[nH]1.
What is the InChIKey of methyl 6-(1H-imidazol-5-yl)hexanoate?
The InChIKey is QDEUERUYASXZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-14-10(13)6-4-2-3-5-9-7-11-8-12-9/h7-8H,2-6H2,1H3,(H,11,12).
What are the key properties of methyl 6-(1H-imidazol-5-yl)hexanoate?
methyl 6-(1H-imidazol-5-yl)hexanoate 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 methyl 6-(1H-imidazol-5-yl)hexanoate is sourced from PubChem (CID 151564733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).