1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate

C15H28N2O2 — CID 140595243

IUPAC1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate
SMILESCC(C)CCCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C9H18O2.C6H11N2/c1-8(2)6-4-3-5-7-9(10)11;1-3-8-5-4-7(2)6-8/h8H,3-7H2,1-2H3,(H,10,11);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyAKUJZQALRYMVFX-UHFFFAOYSA-M
MW268.40 g/mol
LogP1.68
Rot. Bonds7

About 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate

1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate (PubChem CID 140595243) has the molecular formula C15H28N2O2 and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate.

Molecular Properties

Compound Name1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate
PubChem CID140595243
Molecular FormulaC15H28N2O2
Molecular Weight268.40 g/mol
Exact Mass268.22
IUPAC Name1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate
SMILESCC(C)CCCCCC(=O)[O-].CCn1cc[n+](C)c1
InChIInChI=1S/C9H18O2.C6H11N2/c1-8(2)6-4-3-5-7-9(10)11;1-3-8-5-4-7(2)6-8/h8H,3-7H2,1-2H3,(H,10,11);4-6H,3H2,1-2H3/q;+1/p-1
InChIKeyAKUJZQALRYMVFX-UHFFFAOYSA-M
XLogP1.68
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium
CID 87433664
1-methyl-3-(6-methylheptyl)imidazol-1-ium;2,2,2-trifluoroacetate
CID 87611565
1-ethyl-3-methylimidazol-3-ium;pentanedioic acid;acetate
CID 175511750
1-methyl-3-(16-methylheptadecyl)imidazol-1-ium chloride
CID 87705580
mercury(1+);6-methylheptanoate
CID 175025687
1-ethyl-3-methylimidazol-3-ium;trihydroxy(methyl)phosphanium
CID 157370817
calcium bis(16-methylheptadecanoate)
CID 6453880
sodium 13-methyltetradecanoate
CID 44515571
tetrakis(7-methyloctanoate);zirconium(4+)
CID 57346765
(2S)-2-aminopropanoic acid;1-ethyl-3-methylimidazol-3-ium
CID 87299363
6-methylheptanoate;rubidium(1+)
CID 88757744

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate?
The IUPAC name of 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate (CID 140595243) is 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate.
What is the SMILES notation for 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate?
The canonical SMILES for 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate is CC(C)CCCCCC(=O)[O-].CCn1cc[n+](C)c1.
What is the InChIKey of 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate?
The InChIKey is AKUJZQALRYMVFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H18O2.C6H11N2/c1-8(2)6-4-3-5-7-9(10)11;1-3-8-5-4-7(2)6-8/h8H,3-7H2,1-2H3,(H,10,11);4-6H,3H2,1-2H3/q;+1/p-1.
What are the key properties of 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate?
1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate has a molecular weight of 268.40 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylimidazol-3-ium;7-methyloctanoate is sourced from PubChem (CID 140595243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).