(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate

C12H20O6 — CID 90128309

IUPAC(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
SMILESCCC(C)(C)C(O)OCC(=O)OC1CCOC1=O
InChIInChI=1S/C12H20O6/c1-4-12(2,3)11(15)17-7-9(13)18-8-5-6-16-10(8)14/h8,11,15H,4-7H2,1-3H3
InChIKeyMZPCGZWBGRBTKY-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.62
Rot. Bonds6

About (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate

(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate (PubChem CID 90128309) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate.

Molecular Properties

Compound Name(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
PubChem CID90128309
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Name(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate
SMILESCCC(C)(C)C(O)OCC(=O)OC1CCOC1=O
InChIInChI=1S/C12H20O6/c1-4-12(2,3)11(15)17-7-9(13)18-8-5-6-16-10(8)14/h8,11,15H,4-7H2,1-3H3
InChIKeyMZPCGZWBGRBTKY-UHFFFAOYSA-N
XLogP0.62
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?
The IUPAC name of (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate (CID 90128309) is (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate.
What is the SMILES notation for (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?
The canonical SMILES for (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate is CCC(C)(C)C(O)OCC(=O)OC1CCOC1=O.
What is the InChIKey of (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?
The InChIKey is MZPCGZWBGRBTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-4-12(2,3)11(15)17-7-9(13)18-8-5-6-16-10(8)14/h8,11,15H,4-7H2,1-3H3.
What are the key properties of (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate?
(2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate has a molecular weight of 260.29 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxooxolan-3-yl) 2-(1-hydroxy-2,2-dimethylbutoxy)acetate is sourced from PubChem (CID 90128309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).