benzyl 6-(1H-imidazol-2-yl)hexanoate

C16H20N2O2 — CID 54534761

IUPACbenzyl 6-(1H-imidazol-2-yl)hexanoate
SMILESO=C(CCCCCc1ncc[nH]1)OCc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16(20-13-14-7-3-1-4-8-14)10-6-2-5-9-15-17-11-12-18-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,17,18)
InChIKeyYYZXOZVCYWQAKO-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.26
Rot. Bonds8

About benzyl 6-(1H-imidazol-2-yl)hexanoate

benzyl 6-(1H-imidazol-2-yl)hexanoate (PubChem CID 54534761) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is benzyl 6-(1H-imidazol-2-yl)hexanoate.

Molecular Properties

Compound Namebenzyl 6-(1H-imidazol-2-yl)hexanoate
PubChem CID54534761
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namebenzyl 6-(1H-imidazol-2-yl)hexanoate
SMILESO=C(CCCCCc1ncc[nH]1)OCc1ccccc1
InChIInChI=1S/C16H20N2O2/c19-16(20-13-14-7-3-1-4-8-14)10-6-2-5-9-15-17-11-12-18-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,17,18)
InChIKeyYYZXOZVCYWQAKO-UHFFFAOYSA-N
XLogP3.26
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.26
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 benzyl 6-(1H-imidazol-2-yl)hexanoate?
The IUPAC name of benzyl 6-(1H-imidazol-2-yl)hexanoate (CID 54534761) is benzyl 6-(1H-imidazol-2-yl)hexanoate.
What is the SMILES notation for benzyl 6-(1H-imidazol-2-yl)hexanoate?
The canonical SMILES for benzyl 6-(1H-imidazol-2-yl)hexanoate is O=C(CCCCCc1ncc[nH]1)OCc1ccccc1.
What is the InChIKey of benzyl 6-(1H-imidazol-2-yl)hexanoate?
The InChIKey is YYZXOZVCYWQAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20-13-14-7-3-1-4-8-14)10-6-2-5-9-15-17-11-12-18-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13H2,(H,17,18).
What are the key properties of benzyl 6-(1H-imidazol-2-yl)hexanoate?
benzyl 6-(1H-imidazol-2-yl)hexanoate has a molecular weight of 272.35 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1H-imidazol-2-yl)hexanoate is sourced from PubChem (CID 54534761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).