4,5,5-triethoxypentan-2-one

C11H22O4 — CID 132550050

IUPAC4,5,5-triethoxypentan-2-one
SMILESCCOC(CC(C)=O)C(OCC)OCC
InChIInChI=1S/C11H22O4/c1-5-13-10(8-9(4)12)11(14-6-2)15-7-3/h10-11H,5-8H2,1-4H3
InChIKeyBXFGPYPJIXHZQJ-UHFFFAOYSA-N
MW218.29 g/mol
LogP1.77
Rot. Bonds9

About 4,5,5-triethoxypentan-2-one

4,5,5-triethoxypentan-2-one (PubChem CID 132550050) has the molecular formula C11H22O4 and a molecular weight of 218.29 g/mol. Its IUPAC name is 4,5,5-triethoxypentan-2-one.

Molecular Properties

Compound Name4,5,5-triethoxypentan-2-one
PubChem CID132550050
Molecular FormulaC11H22O4
Molecular Weight218.29 g/mol
Exact Mass218.15
IUPAC Name4,5,5-triethoxypentan-2-one
SMILESCCOC(CC(C)=O)C(OCC)OCC
InChIInChI=1S/C11H22O4/c1-5-13-10(8-9(4)12)11(14-6-2)15-7-3/h10-11H,5-8H2,1-4H3
InChIKeyBXFGPYPJIXHZQJ-UHFFFAOYSA-N
XLogP1.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.29
LogP ≤ 51.77
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 4,5,5-triethoxypentan-2-one?
The IUPAC name of 4,5,5-triethoxypentan-2-one (CID 132550050) is 4,5,5-triethoxypentan-2-one.
What is the SMILES notation for 4,5,5-triethoxypentan-2-one?
The canonical SMILES for 4,5,5-triethoxypentan-2-one is CCOC(CC(C)=O)C(OCC)OCC.
What is the InChIKey of 4,5,5-triethoxypentan-2-one?
The InChIKey is BXFGPYPJIXHZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O4/c1-5-13-10(8-9(4)12)11(14-6-2)15-7-3/h10-11H,5-8H2,1-4H3.
What are the key properties of 4,5,5-triethoxypentan-2-one?
4,5,5-triethoxypentan-2-one has a molecular weight of 218.29 g/mol, XLogP of 1.77, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-triethoxypentan-2-one is sourced from PubChem (CID 132550050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).