dodecyl 2-imidazol-1-ylpropanoate

C18H32N2O2 — CID 10063901

IUPACdodecyl 2-imidazol-1-ylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)n1ccnc1
InChIInChI=1S/C18H32N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-22-18(21)17(2)20-14-13-19-16-20/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyOVAGVBUEVGREEJ-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.91
Rot. Bonds13

About dodecyl 2-imidazol-1-ylpropanoate

dodecyl 2-imidazol-1-ylpropanoate (PubChem CID 10063901) has the molecular formula C18H32N2O2 and a molecular weight of 308.47 g/mol. Its IUPAC name is dodecyl 2-imidazol-1-ylpropanoate.

Molecular Properties

Compound Namedodecyl 2-imidazol-1-ylpropanoate
PubChem CID10063901
Molecular FormulaC18H32N2O2
Molecular Weight308.47 g/mol
Exact Mass308.25
IUPAC Namedodecyl 2-imidazol-1-ylpropanoate
SMILESCCCCCCCCCCCCOC(=O)C(C)n1ccnc1
InChIInChI=1S/C18H32N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-22-18(21)17(2)20-14-13-19-16-20/h13-14,16-17H,3-12,15H2,1-2H3
InChIKeyOVAGVBUEVGREEJ-UHFFFAOYSA-N
XLogP4.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[6-[[6-(2-hexyldecanoyloxy)-2-hydroxyhexyl]-(2-imidazol-1-ylpropyl)amino]-5-hydroxyhexyl] 2-hexyldecanoate
CID 176870516
carbonic acid;1-nonan-2-ylimidazole
CID 175092771
6-[2-hydroxytetradecyl(3-imidazol-1-ylbutyl)amino]hexyl 2-butylhexanoate
CID 176870512
diethyl 2-imidazol-1-ylpropanedioate
CID 12742662
formic acid;1-octan-2-ylimidazole
CID 175596795
2-imidazol-1-ylpropanoic acid
CID 16788764
nonyl 2-chloropropanoate
CID 527519
10-imidazol-1-yloctadecanoic acid
CID 86691655
butyl imidazole-1-carboxylate
CID 12840941
1-docosan-5-ylimidazole
CID 135305816
heptadecyl (2S)-2-aminopropanoate
CID 122384608
heptyl 2-aminopropanoate
CID 14657662

Frequently Asked Questions

What is the IUPAC name of dodecyl 2-imidazol-1-ylpropanoate?
The IUPAC name of dodecyl 2-imidazol-1-ylpropanoate (CID 10063901) is dodecyl 2-imidazol-1-ylpropanoate.
What is the SMILES notation for dodecyl 2-imidazol-1-ylpropanoate?
The canonical SMILES for dodecyl 2-imidazol-1-ylpropanoate is CCCCCCCCCCCCOC(=O)C(C)n1ccnc1.
What is the InChIKey of dodecyl 2-imidazol-1-ylpropanoate?
The InChIKey is OVAGVBUEVGREEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2O2/c1-3-4-5-6-7-8-9-10-11-12-15-22-18(21)17(2)20-14-13-19-16-20/h13-14,16-17H,3-12,15H2,1-2H3.
What are the key properties of dodecyl 2-imidazol-1-ylpropanoate?
dodecyl 2-imidazol-1-ylpropanoate has a molecular weight of 308.47 g/mol, XLogP of 4.91, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dodecyl 2-imidazol-1-ylpropanoate is sourced from PubChem (CID 10063901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).