dodecanoic acid;1-ethyl-3-methyl-2H-imidazole

C18H36N2O2 — CID 158130199

IUPACdodecanoic acid;1-ethyl-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCC(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C12H24O2.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-8-5-4-7(2)6-8/h2-11H2,1H3,(H,13,14);4-5H,3,6H2,1-2H3
InChIKeyFSRIBTUHBGELDK-UHFFFAOYSA-N
MW312.50 g/mol
LogP4.67
Rot. Bonds11

About dodecanoic acid;1-ethyl-3-methyl-2H-imidazole

dodecanoic acid;1-ethyl-3-methyl-2H-imidazole (PubChem CID 158130199) has the molecular formula C18H36N2O2 and a molecular weight of 312.50 g/mol. Its IUPAC name is dodecanoic acid;1-ethyl-3-methyl-2H-imidazole.

Molecular Properties

Compound Namedodecanoic acid;1-ethyl-3-methyl-2H-imidazole
PubChem CID158130199
Molecular FormulaC18H36N2O2
Molecular Weight312.50 g/mol
Exact Mass312.28
IUPAC Namedodecanoic acid;1-ethyl-3-methyl-2H-imidazole
SMILESCCCCCCCCCCCC(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C12H24O2.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-8-5-4-7(2)6-8/h2-11H2,1H3,(H,13,14);4-5H,3,6H2,1-2H3
InChIKeyFSRIBTUHBGELDK-UHFFFAOYSA-N
XLogP4.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.50
LogP ≤ 54.67
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

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CID 172844057
1-methyl-3-nonadecyl-2H-imidazole
CID 69396698
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CID 57210915
1-methyl-3-octadecyl-2H-imidazole;hydrochloride
CID 173017387
1-hexyl-3-methyl-2H-imidazole acetate
CID 162278554
1-decyl-3-ethyl-2H-imidazole
CID 19864130
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718
benzene;hexadecanoic acid
CID 162199490
benzene;decanoic acid
CID 159351150
octadecanoic acid
CID 157075632
decanoic acid;heptanoic acid;nonanoic acid;octanoic acid
CID 163854999
hexadecane;hexadecanedioic acid
CID 159838474

Frequently Asked Questions

What is the IUPAC name of dodecanoic acid;1-ethyl-3-methyl-2H-imidazole?
The IUPAC name of dodecanoic acid;1-ethyl-3-methyl-2H-imidazole (CID 158130199) is dodecanoic acid;1-ethyl-3-methyl-2H-imidazole.
What is the SMILES notation for dodecanoic acid;1-ethyl-3-methyl-2H-imidazole?
The canonical SMILES for dodecanoic acid;1-ethyl-3-methyl-2H-imidazole is CCCCCCCCCCCC(=O)O.CCN1C=CN(C)C1.
What is the InChIKey of dodecanoic acid;1-ethyl-3-methyl-2H-imidazole?
The InChIKey is FSRIBTUHBGELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O2.C6H12N2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14;1-3-8-5-4-7(2)6-8/h2-11H2,1H3,(H,13,14);4-5H,3,6H2,1-2H3.
What are the key properties of dodecanoic acid;1-ethyl-3-methyl-2H-imidazole?
dodecanoic acid;1-ethyl-3-methyl-2H-imidazole has a molecular weight of 312.50 g/mol, XLogP of 4.67, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoic acid;1-ethyl-3-methyl-2H-imidazole is sourced from PubChem (CID 158130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).