2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C13H21NO3 — CID 114228394

IUPAC2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOC(C)(C)C(C)(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C13H21NO3/c1-11(2,16-4)12(3,15)13(8-14)7-9-5-6-10(13)17-9/h9-10,15H,5-7H2,1-4H3
InChIKeyLKBOAQCYMTVTDJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.62
Rot. Bonds3

About 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 114228394) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID114228394
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCOC(C)(C)C(C)(O)C1(C#N)CC2CCC1O2
InChIInChI=1S/C13H21NO3/c1-11(2,16-4)12(3,15)13(8-14)7-9-5-6-10(13)17-9/h9-10,15H,5-7H2,1-4H3
InChIKeyLKBOAQCYMTVTDJ-UHFFFAOYSA-N
XLogP1.62
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 114228394) is 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is COC(C)(C)C(C)(O)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is LKBOAQCYMTVTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(2,16-4)12(3,15)13(8-14)7-9-5-6-10(13)17-9/h9-10,15H,5-7H2,1-4H3.
What are the key properties of 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 239.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-3-methoxy-3-methylbutan-2-yl)-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 114228394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).