octyl 2-(1H-imidazol-5-yl)acetate

C13H22N2O2 — CID 25133039

IUPACoctyl 2-(1H-imidazol-5-yl)acetate
SMILESCCCCCCCCOC(=O)Cc1cnc[nH]1
InChIInChI=1S/C13H22N2O2/c1-2-3-4-5-6-7-8-17-13(16)9-12-10-14-11-15-12/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyCOKZTQMDILQRPR-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.86
Rot. Bonds9

About octyl 2-(1H-imidazol-5-yl)acetate

octyl 2-(1H-imidazol-5-yl)acetate (PubChem CID 25133039) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is octyl 2-(1H-imidazol-5-yl)acetate.

Molecular Properties

Compound Nameoctyl 2-(1H-imidazol-5-yl)acetate
PubChem CID25133039
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameoctyl 2-(1H-imidazol-5-yl)acetate
SMILESCCCCCCCCOC(=O)Cc1cnc[nH]1
InChIInChI=1S/C13H22N2O2/c1-2-3-4-5-6-7-8-17-13(16)9-12-10-14-11-15-12/h10-11H,2-9H2,1H3,(H,14,15)
InChIKeyCOKZTQMDILQRPR-UHFFFAOYSA-N
XLogP2.86
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.86
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

octyl 3-(1H-imidazol-5-yl)propanoate
CID 25133716
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
pentyl 2-amino-3-(1H-imidazol-5-yl)propanoate
CID 61302323
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
3-(1H-imidazol-5-yl)propyl N-pentylcarbamate
CID 10537959
dodecyl 2-[4-(2-dodecoxy-2-oxoethyl)phenyl]acetate
CID 160686951
5-hexyl-1H-imidazole
CID 14225142
butyl (2S)-2-[di(dodecanoyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 139763973
butyl 1H-imidazole-5-carboxylate
CID 22988126
octyl 2-(2-hydroxyphenyl)acetate
CID 174380401
butyl (2S)-3-(1H-imidazol-5-yl)-2-(methylamino)propanoate;dihydrochloride
CID 68602935
[(2S)-1-ethoxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]azanium
CID 7015307

Frequently Asked Questions

What is the IUPAC name of octyl 2-(1H-imidazol-5-yl)acetate?
The IUPAC name of octyl 2-(1H-imidazol-5-yl)acetate (CID 25133039) is octyl 2-(1H-imidazol-5-yl)acetate.
What is the SMILES notation for octyl 2-(1H-imidazol-5-yl)acetate?
The canonical SMILES for octyl 2-(1H-imidazol-5-yl)acetate is CCCCCCCCOC(=O)Cc1cnc[nH]1.
What is the InChIKey of octyl 2-(1H-imidazol-5-yl)acetate?
The InChIKey is COKZTQMDILQRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-2-3-4-5-6-7-8-17-13(16)9-12-10-14-11-15-12/h10-11H,2-9H2,1H3,(H,14,15).
What are the key properties of octyl 2-(1H-imidazol-5-yl)acetate?
octyl 2-(1H-imidazol-5-yl)acetate has a molecular weight of 238.33 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(1H-imidazol-5-yl)acetate is sourced from PubChem (CID 25133039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).