(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

C12H20O5 — CID 22082249

IUPAC(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC(C)(C)C1O
InChIInChI=1S/C12H20O5/c1-6-11(2,3)10(15)16-7-8(13)12(4,5)17-9(7)14/h7-8,13H,6H2,1-5H3
InChIKeyAISMXTSBROTYAV-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.03
Rot. Bonds3

About (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate

(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (PubChem CID 22082249) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
PubChem CID22082249
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC(C)(C)C1O
InChIInChI=1S/C12H20O5/c1-6-11(2,3)10(15)16-7-8(13)12(4,5)17-9(7)14/h7-8,13H,6H2,1-5H3
InChIKeyAISMXTSBROTYAV-UHFFFAOYSA-N
XLogP1.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate (CID 22082249) is (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1C(=O)OC(C)(C)C1O.
What is the InChIKey of (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
The InChIKey is AISMXTSBROTYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-6-11(2,3)10(15)16-7-8(13)12(4,5)17-9(7)14/h7-8,13H,6H2,1-5H3.
What are the key properties of (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate?
(4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate has a molecular weight of 244.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-5,5-dimethyl-2-oxooxolan-3-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 22082249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).