2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid

C9H12O6 — CID 67856327

IUPAC2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)C1OC(C)(C)OC1=O
InChIInChI=1S/C9H12O6/c1-4(10)5(7(11)12)6-8(13)15-9(2,3)14-6/h5-6H,1-3H3,(H,11,12)
InChIKeyALYKSQYDLRPAEB-UHFFFAOYSA-N
MW216.19 g/mol
LogP-0.05
Rot. Bonds3

About 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid

2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid (PubChem CID 67856327) has the molecular formula C9H12O6 and a molecular weight of 216.19 g/mol. Its IUPAC name is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid
PubChem CID67856327
Molecular FormulaC9H12O6
Molecular Weight216.19 g/mol
Exact Mass216.06
IUPAC Name2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid
SMILESCC(=O)C(C(=O)O)C1OC(C)(C)OC1=O
InChIInChI=1S/C9H12O6/c1-4(10)5(7(11)12)6-8(13)15-9(2,3)14-6/h5-6H,1-3H3,(H,11,12)
InChIKeyALYKSQYDLRPAEB-UHFFFAOYSA-N
XLogP-0.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.19
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
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-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid?
The IUPAC name of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid (CID 67856327) is 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid.
What is the SMILES notation for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid?
The canonical SMILES for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid is CC(=O)C(C(=O)O)C1OC(C)(C)OC1=O.
What is the InChIKey of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid?
The InChIKey is ALYKSQYDLRPAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O6/c1-4(10)5(7(11)12)6-8(13)15-9(2,3)14-6/h5-6H,1-3H3,(H,11,12).
What are the key properties of 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid?
2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid has a molecular weight of 216.19 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoic acid is sourced from PubChem (CID 67856327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).