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

C12H22O5 — CID 11413918

IUPAC(5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate
SMILESCCOC(CC(=O)C(C)(C)OC(C)=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-11(16-7-2)8-10(14)12(4,5)17-9(3)13/h11H,6-8H2,1-5H3
InChIKeyFJLNSJDWBNDVER-UHFFFAOYSA-N
MW246.30 g/mol
LogP1.69
Rot. Bonds8

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

(5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate (PubChem CID 11413918) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate.

Molecular Properties

Compound Name(5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate
PubChem CID11413918
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate
SMILESCCOC(CC(=O)C(C)(C)OC(C)=O)OCC
InChIInChI=1S/C12H22O5/c1-6-15-11(16-7-2)8-10(14)12(4,5)17-9(3)13/h11H,6-8H2,1-5H3
InChIKeyFJLNSJDWBNDVER-UHFFFAOYSA-N
XLogP1.69
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate?
The IUPAC name of (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate (CID 11413918) is (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate.
What is the SMILES notation for (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate?
The canonical SMILES for (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate is CCOC(CC(=O)C(C)(C)OC(C)=O)OCC.
What is the InChIKey of (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate?
The InChIKey is FJLNSJDWBNDVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-6-15-11(16-7-2)8-10(14)12(4,5)17-9(3)13/h11H,6-8H2,1-5H3.
What are the key properties of (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate?
(5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate has a molecular weight of 246.30 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-diethoxy-2-methyl-3-oxopentan-2-yl) acetate is sourced from PubChem (CID 11413918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).