2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid

C11H18O6 — CID 18320835

IUPAC2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid
SMILESCCOC(=O)CC(CC)(CC)OC(=O)C(=O)O
InChIInChI=1S/C11H18O6/c1-4-11(5-2,7-8(12)16-6-3)17-10(15)9(13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyQRZGRNOKPMEPRC-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.13
Rot. Bonds6

About 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid

2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid (PubChem CID 18320835) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid
PubChem CID18320835
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Name2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid
SMILESCCOC(=O)CC(CC)(CC)OC(=O)C(=O)O
InChIInChI=1S/C11H18O6/c1-4-11(5-2,7-8(12)16-6-3)17-10(15)9(13)14/h4-7H2,1-3H3,(H,13,14)
InChIKeyQRZGRNOKPMEPRC-UHFFFAOYSA-N
XLogP1.13
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid?
The IUPAC name of 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid (CID 18320835) is 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid.
What is the SMILES notation for 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid?
The canonical SMILES for 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid is CCOC(=O)CC(CC)(CC)OC(=O)C(=O)O.
What is the InChIKey of 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid?
The InChIKey is QRZGRNOKPMEPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-4-11(5-2,7-8(12)16-6-3)17-10(15)9(13)14/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid?
2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid has a molecular weight of 246.26 g/mol, XLogP of 1.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-3-ethyl-1-oxopentan-3-yl)oxy-2-oxoacetic acid is sourced from PubChem (CID 18320835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).