(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate

C12H22O4 — CID 130346327

IUPAC(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate
SMILESCC1C(C)(O)OCC1(C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-8-11(5,7-15-12(8,6)14)16-9(13)10(2,3)4/h8,14H,7H2,1-6H3
InChIKeyYEXJGHFIPIMTAY-UHFFFAOYSA-N
MW230.30 g/mol
LogP1.71
Rot. Bonds1

About (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate

(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate (PubChem CID 130346327) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate
PubChem CID130346327
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate
SMILESCC1C(C)(O)OCC1(C)OC(=O)C(C)(C)C
InChIInChI=1S/C12H22O4/c1-8-11(5,7-15-12(8,6)14)16-9(13)10(2,3)4/h8,14H,7H2,1-6H3
InChIKeyYEXJGHFIPIMTAY-UHFFFAOYSA-N
XLogP1.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate (CID 130346327) is (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate is CC1C(C)(O)OCC1(C)OC(=O)C(C)(C)C.
What is the InChIKey of (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate?
The InChIKey is YEXJGHFIPIMTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-8-11(5,7-15-12(8,6)14)16-9(13)10(2,3)4/h8,14H,7H2,1-6H3.
What are the key properties of (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate?
(5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate has a molecular weight of 230.30 g/mol, XLogP of 1.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-3,4,5-trimethyloxolan-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 130346327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).