ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

C11H16O6 — CID 19761817

IUPACethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1OC(C)(C)OC1=O
InChIInChI=1S/C11H16O6/c1-4-15-9(13)6-7(12)5-8-10(14)17-11(2,3)16-8/h8H,4-6H2,1-3H3
InChIKeyPFLIYLGEZUHZKX-UHFFFAOYSA-N
MW244.24 g/mol
LogP0.58
Rot. Bonds5

About ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate

ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (PubChem CID 19761817) has the molecular formula C11H16O6 and a molecular weight of 244.24 g/mol. Its IUPAC name is ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
PubChem CID19761817
Molecular FormulaC11H16O6
Molecular Weight244.24 g/mol
Exact Mass244.09
IUPAC Nameethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CC1OC(C)(C)OC1=O
InChIInChI=1S/C11H16O6/c1-4-15-9(13)6-7(12)5-8-10(14)17-11(2,3)16-8/h8H,4-6H2,1-3H3
InChIKeyPFLIYLGEZUHZKX-UHFFFAOYSA-N
XLogP0.58
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate (CID 19761817) is ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is CCOC(=O)CC(=O)CC1OC(C)(C)OC1=O.
What is the InChIKey of ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
The InChIKey is PFLIYLGEZUHZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O6/c1-4-15-9(13)6-7(12)5-8-10(14)17-11(2,3)16-8/h8H,4-6H2,1-3H3.
What are the key properties of ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate?
ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate has a molecular weight of 244.24 g/mol, XLogP of 0.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)-3-oxobutanoate is sourced from PubChem (CID 19761817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).