4,4-diethoxy-2,2-diethyloxane

C13H26O3 — CID 150470923

IUPAC4,4-diethoxy-2,2-diethyloxane
SMILESCCOC1(OCC)CCOC(CC)(CC)C1
InChIInChI=1S/C13H26O3/c1-5-12(6-2)11-13(14-7-3,15-8-4)9-10-16-12/h5-11H2,1-4H3
InChIKeyHRTVGELRYPKBIX-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.12
Rot. Bonds6

About 4,4-diethoxy-2,2-diethyloxane

4,4-diethoxy-2,2-diethyloxane (PubChem CID 150470923) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 4,4-diethoxy-2,2-diethyloxane.

Molecular Properties

Compound Name4,4-diethoxy-2,2-diethyloxane
PubChem CID150470923
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name4,4-diethoxy-2,2-diethyloxane
SMILESCCOC1(OCC)CCOC(CC)(CC)C1
InChIInChI=1S/C13H26O3/c1-5-12(6-2)11-13(14-7-3,15-8-4)9-10-16-12/h5-11H2,1-4H3
InChIKeyHRTVGELRYPKBIX-UHFFFAOYSA-N
XLogP3.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.12
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 4,4-diethoxy-2,2-diethyloxane?
The IUPAC name of 4,4-diethoxy-2,2-diethyloxane (CID 150470923) is 4,4-diethoxy-2,2-diethyloxane.
What is the SMILES notation for 4,4-diethoxy-2,2-diethyloxane?
The canonical SMILES for 4,4-diethoxy-2,2-diethyloxane is CCOC1(OCC)CCOC(CC)(CC)C1.
What is the InChIKey of 4,4-diethoxy-2,2-diethyloxane?
The InChIKey is HRTVGELRYPKBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-12(6-2)11-13(14-7-3,15-8-4)9-10-16-12/h5-11H2,1-4H3.
What are the key properties of 4,4-diethoxy-2,2-diethyloxane?
4,4-diethoxy-2,2-diethyloxane has a molecular weight of 230.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethoxy-2,2-diethyloxane is sourced from PubChem (CID 150470923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).