2,2-dimethoxyacetic acid

C4H8O4 — CID 12550976

IUPAC2,2-dimethoxyacetic acid
SMILESCOC(OC)C(=O)O
InChIInChI=1S/C4H8O4/c1-7-4(8-2)3(5)6/h4H,1-2H3,(H,5,6)
InChIKeyPHELOKYCCWVWFE-UHFFFAOYSA-N
MW120.10 g/mol
LogP-0.31
Rot. Bonds3

About 2,2-dimethoxyacetic acid

2,2-dimethoxyacetic acid (PubChem CID 12550976) has the molecular formula C4H8O4 and a molecular weight of 120.10 g/mol. Its IUPAC name is 2,2-dimethoxyacetic acid.

Molecular Properties

Compound Name2,2-dimethoxyacetic acid
PubChem CID12550976
Molecular FormulaC4H8O4
Molecular Weight120.10 g/mol
Exact Mass120.04
IUPAC Name2,2-dimethoxyacetic acid
SMILESCOC(OC)C(=O)O
InChIInChI=1S/C4H8O4/c1-7-4(8-2)3(5)6/h4H,1-2H3,(H,5,6)
InChIKeyPHELOKYCCWVWFE-UHFFFAOYSA-N
XLogP-0.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.10
LogP ≤ 5-0.31
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-dimethoxyacetic acid?
The IUPAC name of 2,2-dimethoxyacetic acid (CID 12550976) is 2,2-dimethoxyacetic acid.
What is the SMILES notation for 2,2-dimethoxyacetic acid?
The canonical SMILES for 2,2-dimethoxyacetic acid is COC(OC)C(=O)O.
What is the InChIKey of 2,2-dimethoxyacetic acid?
The InChIKey is PHELOKYCCWVWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O4/c1-7-4(8-2)3(5)6/h4H,1-2H3,(H,5,6).
What are the key properties of 2,2-dimethoxyacetic acid?
2,2-dimethoxyacetic acid has a molecular weight of 120.10 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxyacetic acid is sourced from PubChem (CID 12550976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).