[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate

C13H20O6 — CID 67473202

IUPAC[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC(C)OC1=O
InChIInChI=1S/C13H20O6/c1-5-13(3,4)12(16)17-7-10(14)19-9-6-8(2)18-11(9)15/h8-9H,5-7H2,1-4H3
InChIKeyPDEVQEKHMWMUEI-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.21
Rot. Bonds5

About [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate

[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate (PubChem CID 67473202) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
PubChem CID67473202
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC(=O)OC1CC(C)OC1=O
InChIInChI=1S/C13H20O6/c1-5-13(3,4)12(16)17-7-10(14)19-9-6-8(2)18-11(9)15/h8-9H,5-7H2,1-4H3
InChIKeyPDEVQEKHMWMUEI-UHFFFAOYSA-N
XLogP1.21
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate (CID 67473202) is [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC(=O)OC1CC(C)OC1=O.
What is the InChIKey of [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
The InChIKey is PDEVQEKHMWMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-5-13(3,4)12(16)17-7-10(14)19-9-6-8(2)18-11(9)15/h8-9H,5-7H2,1-4H3.
What are the key properties of [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate?
[2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate has a molecular weight of 272.30 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-2-oxooxolan-3-yl)oxy-2-oxoethyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 67473202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).