4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile

C11H19NO2 — CID 79130624

IUPAC4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile
SMILESCC(C)C(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-9(2)10(3,13)11(8-12)4-6-14-7-5-11/h9,13H,4-7H2,1-3H3
InChIKeyFGCXTUQJCVMMJE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.71
Rot. Bonds2

About 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile

4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile (PubChem CID 79130624) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile
PubChem CID79130624
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile
SMILESCC(C)C(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-9(2)10(3,13)11(8-12)4-6-14-7-5-11/h9,13H,4-7H2,1-3H3
InChIKeyFGCXTUQJCVMMJE-UHFFFAOYSA-N
XLogP1.71
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile (CID 79130624) is 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile is CC(C)C(C)(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile?
The InChIKey is FGCXTUQJCVMMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)10(3,13)11(8-12)4-6-14-7-5-11/h9,13H,4-7H2,1-3H3.
What are the key properties of 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile has a molecular weight of 197.28 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methylbutan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79130624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).