5,5-diethoxy-3-oxopentanal

C9H16O4 — CID 23144801

IUPAC5,5-diethoxy-3-oxopentanal
SMILESCCOC(CC(=O)CC=O)OCC
InChIInChI=1S/C9H16O4/c1-3-12-9(13-4-2)7-8(11)5-6-10/h6,9H,3-5,7H2,1-2H3
InChIKeyGLWDPRUSIJYECX-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.93
Rot. Bonds8

About 5,5-diethoxy-3-oxopentanal

5,5-diethoxy-3-oxopentanal (PubChem CID 23144801) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 5,5-diethoxy-3-oxopentanal.

Molecular Properties

Compound Name5,5-diethoxy-3-oxopentanal
PubChem CID23144801
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name5,5-diethoxy-3-oxopentanal
SMILESCCOC(CC(=O)CC=O)OCC
InChIInChI=1S/C9H16O4/c1-3-12-9(13-4-2)7-8(11)5-6-10/h6,9H,3-5,7H2,1-2H3
InChIKeyGLWDPRUSIJYECX-UHFFFAOYSA-N
XLogP0.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-3-oxopentanal?
The IUPAC name of 5,5-diethoxy-3-oxopentanal (CID 23144801) is 5,5-diethoxy-3-oxopentanal.
What is the SMILES notation for 5,5-diethoxy-3-oxopentanal?
The canonical SMILES for 5,5-diethoxy-3-oxopentanal is CCOC(CC(=O)CC=O)OCC.
What is the InChIKey of 5,5-diethoxy-3-oxopentanal?
The InChIKey is GLWDPRUSIJYECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-12-9(13-4-2)7-8(11)5-6-10/h6,9H,3-5,7H2,1-2H3.
What are the key properties of 5,5-diethoxy-3-oxopentanal?
5,5-diethoxy-3-oxopentanal has a molecular weight of 188.22 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethoxy-3-oxopentanal is sourced from PubChem (CID 23144801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).