2,2-diethoxyacetic acid

C6H12O4 — CID 3017504

IUPAC2,2-diethoxyacetic acid
SMILESCCOC(OCC)C(=O)O
InChIInChI=1S/C6H12O4/c1-3-9-6(5(7)8)10-4-2/h6H,3-4H2,1-2H3,(H,7,8)
InChIKeyWFVKIANRKSZMGB-UHFFFAOYSA-N
MW148.16 g/mol
LogP0.47
Rot. Bonds5

About 2,2-diethoxyacetic acid

2,2-diethoxyacetic acid (PubChem CID 3017504) has the molecular formula C6H12O4 and a molecular weight of 148.16 g/mol. Its IUPAC name is 2,2-diethoxyacetic acid.

Molecular Properties

Compound Name2,2-diethoxyacetic acid
PubChem CID3017504
Molecular FormulaC6H12O4
Molecular Weight148.16 g/mol
Exact Mass148.07
IUPAC Name2,2-diethoxyacetic acid
SMILESCCOC(OCC)C(=O)O
InChIInChI=1S/C6H12O4/c1-3-9-6(5(7)8)10-4-2/h6H,3-4H2,1-2H3,(H,7,8)
InChIKeyWFVKIANRKSZMGB-UHFFFAOYSA-N
XLogP0.47
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2-diethoxyacetic acid?
The IUPAC name of 2,2-diethoxyacetic acid (CID 3017504) is 2,2-diethoxyacetic acid.
What is the SMILES notation for 2,2-diethoxyacetic acid?
The canonical SMILES for 2,2-diethoxyacetic acid is CCOC(OCC)C(=O)O.
What is the InChIKey of 2,2-diethoxyacetic acid?
The InChIKey is WFVKIANRKSZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4/c1-3-9-6(5(7)8)10-4-2/h6H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2,2-diethoxyacetic acid?
2,2-diethoxyacetic acid has a molecular weight of 148.16 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyacetic acid is sourced from PubChem (CID 3017504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).