benzyl 2-imidazol-1-ylhexanoate

C16H20N2O2 — CID 86740497

IUPACbenzyl 2-imidazol-1-ylhexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)n1ccnc1
InChIInChI=1S/C16H20N2O2/c1-2-3-9-15(18-11-10-17-13-18)16(19)20-12-14-7-5-4-6-8-14/h4-8,10-11,13,15H,2-3,9,12H2,1H3
InChIKeyAEYBXHBVZFEQIK-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.36
Rot. Bonds7

About benzyl 2-imidazol-1-ylhexanoate

benzyl 2-imidazol-1-ylhexanoate (PubChem CID 86740497) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is benzyl 2-imidazol-1-ylhexanoate.

Molecular Properties

Compound Namebenzyl 2-imidazol-1-ylhexanoate
PubChem CID86740497
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namebenzyl 2-imidazol-1-ylhexanoate
SMILESCCCCC(C(=O)OCc1ccccc1)n1ccnc1
InChIInChI=1S/C16H20N2O2/c1-2-3-9-15(18-11-10-17-13-18)16(19)20-12-14-7-5-4-6-8-14/h4-8,10-11,13,15H,2-3,9,12H2,1H3
InChIKeyAEYBXHBVZFEQIK-UHFFFAOYSA-N
XLogP3.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-imidazol-1-yl-1-phenyldecan-1-one
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2-imidazol-1-yl-1-phenyltetradecan-1-one
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CID 175287311
benzyl 2-(2,5-dioxopyrrolidin-1-yl)octadecanoate
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2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868
1-(2-benzyl-1-phenylheptan-3-yl)imidazole
CID 69395531
4-phenylmethoxycarbonyloctanoic acid
CID 68803226
benzyl 2-amino-5-imidazol-1-ylpentanoate
CID 57035168
benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
benzyl 6-hydroxydecanoate
CID 154601453
benzyl (3S)-3-amino-2-hydroxyheptanoate
CID 56995658
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CID 129279401

Frequently Asked Questions

What is the IUPAC name of benzyl 2-imidazol-1-ylhexanoate?
The IUPAC name of benzyl 2-imidazol-1-ylhexanoate (CID 86740497) is benzyl 2-imidazol-1-ylhexanoate.
What is the SMILES notation for benzyl 2-imidazol-1-ylhexanoate?
The canonical SMILES for benzyl 2-imidazol-1-ylhexanoate is CCCCC(C(=O)OCc1ccccc1)n1ccnc1.
What is the InChIKey of benzyl 2-imidazol-1-ylhexanoate?
The InChIKey is AEYBXHBVZFEQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-2-3-9-15(18-11-10-17-13-18)16(19)20-12-14-7-5-4-6-8-14/h4-8,10-11,13,15H,2-3,9,12H2,1H3.
What are the key properties of benzyl 2-imidazol-1-ylhexanoate?
benzyl 2-imidazol-1-ylhexanoate has a molecular weight of 272.35 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-imidazol-1-ylhexanoate is sourced from PubChem (CID 86740497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).