4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile

C11H19NO3 — CID 79130345

IUPAC4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile
SMILESCOCCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO3/c1-10(13,3-6-14-2)11(9-12)4-7-15-8-5-11/h13H,3-8H2,1-2H3
InChIKeyFGZDSXMHZKCVEB-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.09
Rot. Bonds4

About 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile

4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile (PubChem CID 79130345) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile
PubChem CID79130345
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile
SMILESCOCCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO3/c1-10(13,3-6-14-2)11(9-12)4-7-15-8-5-11/h13H,3-8H2,1-2H3
InChIKeyFGZDSXMHZKCVEB-UHFFFAOYSA-N
XLogP1.09
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile (CID 79130345) is 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile is COCCC(C)(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile?
The InChIKey is FGZDSXMHZKCVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-10(13,3-6-14-2)11(9-12)4-7-15-8-5-11/h13H,3-8H2,1-2H3.
What are the key properties of 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-4-methoxybutan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79130345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).