4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one

C13H24O4 — CID 115480775

IUPAC4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCCOC(OCC)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H24O4/c1-7-15-11(16-8-2)9-10(14)13(5,6)17-12(9,3)4/h9,11H,7-8H2,1-6H3
InChIKeyKKUAVBZUEKLZKB-UHFFFAOYSA-N
MW244.33 g/mol
LogP2.16
Rot. Bonds5

About 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one

4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one (PubChem CID 115480775) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one.

Molecular Properties

Compound Name4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one
PubChem CID115480775
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one
SMILESCCOC(OCC)C1C(=O)C(C)(C)OC1(C)C
InChIInChI=1S/C13H24O4/c1-7-15-11(16-8-2)9-10(14)13(5,6)17-12(9,3)4/h9,11H,7-8H2,1-6H3
InChIKeyKKUAVBZUEKLZKB-UHFFFAOYSA-N
XLogP2.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one?
The IUPAC name of 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one (CID 115480775) is 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one.
What is the SMILES notation for 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one?
The canonical SMILES for 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one is CCOC(OCC)C1C(=O)C(C)(C)OC1(C)C.
What is the InChIKey of 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one?
The InChIKey is KKUAVBZUEKLZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-7-15-11(16-8-2)9-10(14)13(5,6)17-12(9,3)4/h9,11H,7-8H2,1-6H3.
What are the key properties of 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one?
4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one has a molecular weight of 244.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-2,2,5,5-tetramethyloxolan-3-one is sourced from PubChem (CID 115480775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).