3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium

C14H26N2O5 — CID 118645403

IUPAC3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
SMILESCCOCCOCCC(=O)[O-].COCCn1cc[n+](C)c1
InChIInChI=1S/C7H13N2O.C7H14O4/c1-8-3-4-9(7-8)5-6-10-2;1-2-10-5-6-11-4-3-7(8)9/h3-4,7H,5-6H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyKCXZECGFWCLRDG-UHFFFAOYSA-M
MW302.37 g/mol
LogP-0.86
Rot. Bonds10

About 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium

3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium (PubChem CID 118645403) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium.

Molecular Properties

Compound Name3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
PubChem CID118645403
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium
SMILESCCOCCOCCC(=O)[O-].COCCn1cc[n+](C)c1
InChIInChI=1S/C7H13N2O.C7H14O4/c1-8-3-4-9(7-8)5-6-10-2;1-2-10-5-6-11-4-3-7(8)9/h3-4,7H,5-6H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1
InChIKeyKCXZECGFWCLRDG-UHFFFAOYSA-M
XLogP-0.86
TPSA76.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butyl-3-methylimidazol-3-ium;3-(2-ethoxyethoxy)propanoate
CID 118645085
3-(2-ethoxyethoxy)propanoate;1-(2-ethoxyethyl)-3-ethylimidazol-1-ium
CID 118645263
6-[3-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]imidazol-1-ium-1-yl]hexanoate
CID 166450120
1-decyl-3-methylimidazol-3-ium;tetradecanoate
CID 175540222
2-ethoxyethyl 2-(3-methylimidazol-3-ium-1-yl)acetate bromide
CID 87366612
1-(2-methoxyethoxymethyl)-3-methylimidazol-3-ium chloride
CID 87308469
2-ethoxyethyl-[2-(2-methoxyethoxy)ethyl]-dimethylazanium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645100
bis(2-ethoxyethyl)-dimethylazanium;3-[2-(2-methoxyethoxy)ethoxy]propanoate
CID 118645288
1-methyl-3-propylimidazol-1-ium;oxalic acid;acetate
CID 175511800
ethyl 2-(3-methylimidazol-3-ium-1-yl)ethyl phosphate
CID 175669842
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
1-dodecyl-3-methylimidazol-3-ium;hydrogen sulfite
CID 142702549

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
The IUPAC name of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium (CID 118645403) is 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium.
What is the SMILES notation for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
The canonical SMILES for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium is CCOCCOCCC(=O)[O-].COCCn1cc[n+](C)c1.
What is the InChIKey of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
The InChIKey is KCXZECGFWCLRDG-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H13N2O.C7H14O4/c1-8-3-4-9(7-8)5-6-10-2;1-2-10-5-6-11-4-3-7(8)9/h3-4,7H,5-6H2,1-2H3;2-6H2,1H3,(H,8,9)/q+1;/p-1.
What are the key properties of 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium?
3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium has a molecular weight of 302.37 g/mol, XLogP of -0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethoxy)propanoate;1-(2-methoxyethyl)-3-methylimidazol-3-ium is sourced from PubChem (CID 118645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).