diethyl 2-(1-ethoxyethoxy)butanedioate

C12H22O6 — CID 552076

IUPACdiethyl 2-(1-ethoxyethoxy)butanedioate
SMILESCCOC(=O)CC(OC(C)OCC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-5-15-9(4)18-10(12(14)17-7-3)8-11(13)16-6-2/h9-10H,5-8H2,1-4H3
InChIKeyFIBMWPSTRQTPQR-UHFFFAOYSA-N
MW262.30 g/mol
LogP1.27
Rot. Bonds9

About diethyl 2-(1-ethoxyethoxy)butanedioate

diethyl 2-(1-ethoxyethoxy)butanedioate (PubChem CID 552076) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is diethyl 2-(1-ethoxyethoxy)butanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethoxyethoxy)butanedioate
PubChem CID552076
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namediethyl 2-(1-ethoxyethoxy)butanedioate
SMILESCCOC(=O)CC(OC(C)OCC)C(=O)OCC
InChIInChI=1S/C12H22O6/c1-5-15-9(4)18-10(12(14)17-7-3)8-11(13)16-6-2/h9-10H,5-8H2,1-4H3
InChIKeyFIBMWPSTRQTPQR-UHFFFAOYSA-N
XLogP1.27
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-ethoxyethoxy)butanedioate?
The IUPAC name of diethyl 2-(1-ethoxyethoxy)butanedioate (CID 552076) is diethyl 2-(1-ethoxyethoxy)butanedioate.
What is the SMILES notation for diethyl 2-(1-ethoxyethoxy)butanedioate?
The canonical SMILES for diethyl 2-(1-ethoxyethoxy)butanedioate is CCOC(=O)CC(OC(C)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(1-ethoxyethoxy)butanedioate?
The InChIKey is FIBMWPSTRQTPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-5-15-9(4)18-10(12(14)17-7-3)8-11(13)16-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 2-(1-ethoxyethoxy)butanedioate?
diethyl 2-(1-ethoxyethoxy)butanedioate has a molecular weight of 262.30 g/mol, XLogP of 1.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethoxyethoxy)butanedioate is sourced from PubChem (CID 552076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).