2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

C12H23O5S+ — CID 58779972

IUPAC2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCCOCCOCCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O5S/c1-2-14-3-4-15-5-6-17-12(13)11-18-9-7-16-8-10-18/h2-11H2,1H3/q+1
InChIKeyDAIDOBDTOYDVCP-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.23
Rot. Bonds9

About 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate

2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (PubChem CID 58779972) has the molecular formula C12H23O5S+ and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.

Molecular Properties

Compound Name2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
PubChem CID58779972
Molecular FormulaC12H23O5S+
Molecular Weight279.38 g/mol
Exact Mass279.13
IUPAC Name2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
SMILESCCOCCOCCOC(=O)C[S+]1CCOCC1
InChIInChI=1S/C12H23O5S/c1-2-14-3-4-15-5-6-17-12(13)11-18-9-7-16-8-10-18/h2-11H2,1H3/q+1
InChIKeyDAIDOBDTOYDVCP-UHFFFAOYSA-N
XLogP0.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-acetyloxyethyl 2-(1,4-oxathian-4-ium-4-yl)acetate
CID 58779988
2-[2-(2-acetyloxyethoxy)ethoxy]ethyl 2-(thiolan-1-ium-1-yl)acetate
CID 58780076
[2-(1,4-oxathian-4-ium-4-yl)acetyl]oxymethyl 2-methylpropanoate
CID 58780042
bis[2-(2-ethoxyethoxy)ethyl] propanedioate
CID 164851647
2-[2-[2-(2-propanoyloxyethoxy)ethoxy]ethoxy]ethyl propanoate
CID 87481595
2-ethoxyethyl propanoate;2-methoxyethyl propanoate
CID 87828921
2-[2-(2-ethoxyacetyl)oxyethoxy]ethyl 2-ethoxyacetate
CID 121008376
2-(2-ethoxyethoxy)ethyl 3-methylbutanoate
CID 91696182
bis[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl] carbonate
CID 123756469
2-ethoxyethyl 2-fluoroacetate
CID 88537895
1,2-diethoxyethane;oxirane
CID 159897663
N-[2-(2-ethoxyethoxy)ethyl]-4-hydroxyoxane-4-carboxamide
CID 167960646

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The IUPAC name of 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate (CID 58779972) is 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate.
What is the SMILES notation for 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The canonical SMILES for 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is CCOCCOCCOC(=O)C[S+]1CCOCC1.
What is the InChIKey of 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
The InChIKey is DAIDOBDTOYDVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O5S/c1-2-14-3-4-15-5-6-17-12(13)11-18-9-7-16-8-10-18/h2-11H2,1H3/q+1.
What are the key properties of 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate?
2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate has a molecular weight of 279.38 g/mol, XLogP of 0.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethoxy)ethyl 2-(1,4-oxathian-4-ium-4-yl)acetate is sourced from PubChem (CID 58779972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).