2,3-dimethoxy-3-oxopropanoate

C5H7O5- — CID 22999080

IUPAC2,3-dimethoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)[O-]
InChIInChI=1S/C5H8O5/c1-9-3(4(6)7)5(8)10-2/h3H,1-2H3,(H,6,7)/p-1
InChIKeyADLPNADGKPULBG-UHFFFAOYSA-M
MW147.11 g/mol
LogP-2.08
Rot. Bonds3

About 2,3-dimethoxy-3-oxopropanoate

2,3-dimethoxy-3-oxopropanoate (PubChem CID 22999080) has the molecular formula C5H7O5- and a molecular weight of 147.11 g/mol. Its IUPAC name is 2,3-dimethoxy-3-oxopropanoate.

Molecular Properties

Compound Name2,3-dimethoxy-3-oxopropanoate
PubChem CID22999080
Molecular FormulaC5H7O5-
Molecular Weight147.11 g/mol
Exact Mass147.03
IUPAC Name2,3-dimethoxy-3-oxopropanoate
SMILESCOC(=O)C(OC)C(=O)[O-]
InChIInChI=1S/C5H8O5/c1-9-3(4(6)7)5(8)10-2/h3H,1-2H3,(H,6,7)/p-1
InChIKeyADLPNADGKPULBG-UHFFFAOYSA-M
XLogP-2.08
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.11
LogP ≤ 5-2.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-3-oxopropanoate?
The IUPAC name of 2,3-dimethoxy-3-oxopropanoate (CID 22999080) is 2,3-dimethoxy-3-oxopropanoate.
What is the SMILES notation for 2,3-dimethoxy-3-oxopropanoate?
The canonical SMILES for 2,3-dimethoxy-3-oxopropanoate is COC(=O)C(OC)C(=O)[O-].
What is the InChIKey of 2,3-dimethoxy-3-oxopropanoate?
The InChIKey is ADLPNADGKPULBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O5/c1-9-3(4(6)7)5(8)10-2/h3H,1-2H3,(H,6,7)/p-1.
What are the key properties of 2,3-dimethoxy-3-oxopropanoate?
2,3-dimethoxy-3-oxopropanoate has a molecular weight of 147.11 g/mol, XLogP of -2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-3-oxopropanoate is sourced from PubChem (CID 22999080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).