2-acetyl-2,3-diethoxybutanedioic acid

C10H16O7 — CID 151406843

IUPAC2-acetyl-2,3-diethoxybutanedioic acid
SMILESCCOC(C(=O)O)C(OCC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H16O7/c1-4-16-7(8(12)13)10(6(3)11,9(14)15)17-5-2/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOXRJHURBCNUVOL-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.08
Rot. Bonds8

About 2-acetyl-2,3-diethoxybutanedioic acid

2-acetyl-2,3-diethoxybutanedioic acid (PubChem CID 151406843) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is 2-acetyl-2,3-diethoxybutanedioic acid.

Molecular Properties

Compound Name2-acetyl-2,3-diethoxybutanedioic acid
PubChem CID151406843
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name2-acetyl-2,3-diethoxybutanedioic acid
SMILESCCOC(C(=O)O)C(OCC)(C(C)=O)C(=O)O
InChIInChI=1S/C10H16O7/c1-4-16-7(8(12)13)10(6(3)11,9(14)15)17-5-2/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyOXRJHURBCNUVOL-UHFFFAOYSA-N
XLogP-0.08
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
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-acetyl-2,3-diethoxybutanedioic acid?
The IUPAC name of 2-acetyl-2,3-diethoxybutanedioic acid (CID 151406843) is 2-acetyl-2,3-diethoxybutanedioic acid.
What is the SMILES notation for 2-acetyl-2,3-diethoxybutanedioic acid?
The canonical SMILES for 2-acetyl-2,3-diethoxybutanedioic acid is CCOC(C(=O)O)C(OCC)(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetyl-2,3-diethoxybutanedioic acid?
The InChIKey is OXRJHURBCNUVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O7/c1-4-16-7(8(12)13)10(6(3)11,9(14)15)17-5-2/h7H,4-5H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-acetyl-2,3-diethoxybutanedioic acid?
2-acetyl-2,3-diethoxybutanedioic acid has a molecular weight of 248.23 g/mol, XLogP of -0.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2,3-diethoxybutanedioic acid is sourced from PubChem (CID 151406843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).