(5,5-diethoxy-3-oxopentan-2-yl) acetate

C11H20O5 — CID 22473540

IUPAC(5,5-diethoxy-3-oxopentan-2-yl) acetate
SMILESCCOC(CC(=O)C(C)OC(C)=O)OCC
InChIInChI=1S/C11H20O5/c1-5-14-11(15-6-2)7-10(13)8(3)16-9(4)12/h8,11H,5-7H2,1-4H3
InChIKeyCKBRJKIXUBCTQT-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.30
Rot. Bonds8

About (5,5-diethoxy-3-oxopentan-2-yl) acetate

(5,5-diethoxy-3-oxopentan-2-yl) acetate (PubChem CID 22473540) has the molecular formula C11H20O5 and a molecular weight of 232.28 g/mol. Its IUPAC name is (5,5-diethoxy-3-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(5,5-diethoxy-3-oxopentan-2-yl) acetate
PubChem CID22473540
Molecular FormulaC11H20O5
Molecular Weight232.28 g/mol
Exact Mass232.13
IUPAC Name(5,5-diethoxy-3-oxopentan-2-yl) acetate
SMILESCCOC(CC(=O)C(C)OC(C)=O)OCC
InChIInChI=1S/C11H20O5/c1-5-14-11(15-6-2)7-10(13)8(3)16-9(4)12/h8,11H,5-7H2,1-4H3
InChIKeyCKBRJKIXUBCTQT-UHFFFAOYSA-N
XLogP1.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (5,5-diethoxy-3-oxopentan-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5,5-diethoxy-3-oxopentan-2-yl) acetate?
The IUPAC name of (5,5-diethoxy-3-oxopentan-2-yl) acetate (CID 22473540) is (5,5-diethoxy-3-oxopentan-2-yl) acetate.
What is the SMILES notation for (5,5-diethoxy-3-oxopentan-2-yl) acetate?
The canonical SMILES for (5,5-diethoxy-3-oxopentan-2-yl) acetate is CCOC(CC(=O)C(C)OC(C)=O)OCC.
What is the InChIKey of (5,5-diethoxy-3-oxopentan-2-yl) acetate?
The InChIKey is CKBRJKIXUBCTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O5/c1-5-14-11(15-6-2)7-10(13)8(3)16-9(4)12/h8,11H,5-7H2,1-4H3.
What are the key properties of (5,5-diethoxy-3-oxopentan-2-yl) acetate?
(5,5-diethoxy-3-oxopentan-2-yl) acetate has a molecular weight of 232.28 g/mol, XLogP of 1.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-diethoxy-3-oxopentan-2-yl) acetate is sourced from PubChem (CID 22473540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).