5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal

C12H22O6 — CID 123829228

IUPAC5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal
SMILESCCOC(CC(=O)C(C=O)OCCOC)OCC
InChIInChI=1S/C12H22O6/c1-4-16-12(17-5-2)8-10(14)11(9-13)18-7-6-15-3/h9,11-12H,4-8H2,1-3H3
InChIKeyNDAZHXAJGSLVHF-UHFFFAOYSA-N
MW262.30 g/mol
LogP0.58
Rot. Bonds12

About 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal

5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal (PubChem CID 123829228) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal.

Molecular Properties

Compound Name5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal
PubChem CID123829228
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal
SMILESCCOC(CC(=O)C(C=O)OCCOC)OCC
InChIInChI=1S/C12H22O6/c1-4-16-12(17-5-2)8-10(14)11(9-13)18-7-6-15-3/h9,11-12H,4-8H2,1-3H3
InChIKeyNDAZHXAJGSLVHF-UHFFFAOYSA-N
XLogP0.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal?
The IUPAC name of 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal (CID 123829228) is 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal.
What is the SMILES notation for 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal?
The canonical SMILES for 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal is CCOC(CC(=O)C(C=O)OCCOC)OCC.
What is the InChIKey of 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal?
The InChIKey is NDAZHXAJGSLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O6/c1-4-16-12(17-5-2)8-10(14)11(9-13)18-7-6-15-3/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal?
5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal has a molecular weight of 262.30 g/mol, XLogP of 0.58, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-2-(2-methoxyethoxy)-3-oxopentanal is sourced from PubChem (CID 123829228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).