2-(2,2-diethoxyethoxy)propane

C9H20O3 — CID 12600150

IUPAC2-(2,2-diethoxyethoxy)propane
SMILESCCOC(COC(C)C)OCC
InChIInChI=1S/C9H20O3/c1-5-10-9(11-6-2)7-12-8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyAPQLLWRAYFLKQA-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.81
Rot. Bonds7

About 2-(2,2-diethoxyethoxy)propane

2-(2,2-diethoxyethoxy)propane (PubChem CID 12600150) has the molecular formula C9H20O3 and a molecular weight of 176.26 g/mol. Its IUPAC name is 2-(2,2-diethoxyethoxy)propane.

Molecular Properties

Compound Name2-(2,2-diethoxyethoxy)propane
PubChem CID12600150
Molecular FormulaC9H20O3
Molecular Weight176.26 g/mol
Exact Mass176.14
IUPAC Name2-(2,2-diethoxyethoxy)propane
SMILESCCOC(COC(C)C)OCC
InChIInChI=1S/C9H20O3/c1-5-10-9(11-6-2)7-12-8(3)4/h8-9H,5-7H2,1-4H3
InChIKeyAPQLLWRAYFLKQA-UHFFFAOYSA-N
XLogP1.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-(2,2-diethoxyethoxy)propane?
The IUPAC name of 2-(2,2-diethoxyethoxy)propane (CID 12600150) is 2-(2,2-diethoxyethoxy)propane.
What is the SMILES notation for 2-(2,2-diethoxyethoxy)propane?
The canonical SMILES for 2-(2,2-diethoxyethoxy)propane is CCOC(COC(C)C)OCC.
What is the InChIKey of 2-(2,2-diethoxyethoxy)propane?
The InChIKey is APQLLWRAYFLKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O3/c1-5-10-9(11-6-2)7-12-8(3)4/h8-9H,5-7H2,1-4H3.
What are the key properties of 2-(2,2-diethoxyethoxy)propane?
2-(2,2-diethoxyethoxy)propane has a molecular weight of 176.26 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethoxyethoxy)propane is sourced from PubChem (CID 12600150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).