2,2-diethoxyacetate

C6H11O4- — CID 22600241

IUPAC2,2-diethoxyacetate
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)/p-1
InChIKeyWFVKIANRKSZMGB-UHFFFAOYSA-M
MW147.15 g/mol
LogP-0.86
Rot. Bonds5

About 2,2-diethoxyacetate

2,2-diethoxyacetate (PubChem CID 22600241) has the molecular formula C6H11O4- and a molecular weight of 147.15 g/mol. Its IUPAC name is 2,2-diethoxyacetate.

Molecular Properties

Compound Name2,2-diethoxyacetate
PubChem CID22600241
Molecular FormulaC6H11O4-
Molecular Weight147.15 g/mol
Exact Mass147.07
IUPAC Name2,2-diethoxyacetate
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)/p-1
InChIKeyWFVKIANRKSZMGB-UHFFFAOYSA-M
XLogP-0.86
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.15
LogP ≤ 5-0.86
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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Related Compounds

potassium 2,2-diethoxyacetate
CID 87278402
magnesium 2-[carboxylato(ethoxy)methoxy]-3-hydroxypropanoate
CID 158356725
sodium 2-ethoxypropanoate
CID 141029681
2-ethoxybutanoate
CID 21321797
2-ethoxy-3-methylbutanoate
CID 23183641
2-ethoxybut-3-enoate
CID 22378460
1,1-diethoxy-3-methylbut-3-en-2-one
CID 79495451
cerium(3+);tris(2-ethoxyhexanoate)
CID 22559432
3-chloro-1,1-diethoxypropan-2-one
CID 10921139
lithium;2,2-diethoxyacetic acid;2-methylpropane
CID 158199649
2-ethoxy-2-methoxyacetamide
CID 54503538
carbonic acid;1,1-diethoxyethane
CID 87827362

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyacetate?
The IUPAC name of 2,2-diethoxyacetate (CID 22600241) is 2,2-diethoxyacetate.
What is the SMILES notation for 2,2-diethoxyacetate?
The canonical SMILES for 2,2-diethoxyacetate is CCOC(OCC)C(=O)[O-].
What is the InChIKey of 2,2-diethoxyacetate?
The InChIKey is WFVKIANRKSZMGB-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2,2-diethoxyacetate?
2,2-diethoxyacetate has a molecular weight of 147.15 g/mol, XLogP of -0.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyacetate is sourced from PubChem (CID 22600241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).