octyl 3-(1H-imidazol-5-yl)propanoate

C14H24N2O2 — CID 25133716

IUPACoctyl 3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCOC(=O)CCc1cnc[nH]1
InChIInChI=1S/C14H24N2O2/c1-2-3-4-5-6-7-10-18-14(17)9-8-13-11-15-12-16-13/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyVFVHUEJNIBBASM-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.25
Rot. Bonds10

About octyl 3-(1H-imidazol-5-yl)propanoate

octyl 3-(1H-imidazol-5-yl)propanoate (PubChem CID 25133716) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is octyl 3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Nameoctyl 3-(1H-imidazol-5-yl)propanoate
PubChem CID25133716
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nameoctyl 3-(1H-imidazol-5-yl)propanoate
SMILESCCCCCCCCOC(=O)CCc1cnc[nH]1
InChIInChI=1S/C14H24N2O2/c1-2-3-4-5-6-7-10-18-14(17)9-8-13-11-15-12-16-13/h11-12H,2-10H2,1H3,(H,15,16)
InChIKeyVFVHUEJNIBBASM-UHFFFAOYSA-N
XLogP3.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.25
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 2-(1H-imidazol-5-yl)acetate
CID 25133039
decyl (2S)-2-amino-3-(1H-imidazol-5-yl)propanoate
CID 176896524
3-(1H-imidazol-5-yl)propyl N-octylcarbamate
CID 10564790
5-hexyl-1H-imidazole
CID 14225142
3-(1H-imidazol-5-yl)propyl 3-(4-iodophenyl)propanoate
CID 10620015
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
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
methyl 6-(1H-imidazol-5-yl)hexanoate
CID 151564733

Frequently Asked Questions

What is the IUPAC name of octyl 3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of octyl 3-(1H-imidazol-5-yl)propanoate (CID 25133716) is octyl 3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for octyl 3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for octyl 3-(1H-imidazol-5-yl)propanoate is CCCCCCCCOC(=O)CCc1cnc[nH]1.
What is the InChIKey of octyl 3-(1H-imidazol-5-yl)propanoate?
The InChIKey is VFVHUEJNIBBASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-2-3-4-5-6-7-10-18-14(17)9-8-13-11-15-12-16-13/h11-12H,2-10H2,1H3,(H,15,16).
What are the key properties of octyl 3-(1H-imidazol-5-yl)propanoate?
octyl 3-(1H-imidazol-5-yl)propanoate has a molecular weight of 252.36 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 25133716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).