4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile

C11H17NO3 — CID 79129791

IUPAC4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile
SMILESN#CC1(C2(O)CCOCC2)CCOCC1
InChIInChI=1S/C11H17NO3/c12-9-10(1-5-14-6-2-10)11(13)3-7-15-8-4-11/h13H,1-8H2
InChIKeyLUFIHWCBISLZBI-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.85
Rot. Bonds1

About 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile

4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile (PubChem CID 79129791) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile
PubChem CID79129791
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile
SMILESN#CC1(C2(O)CCOCC2)CCOCC1
InChIInChI=1S/C11H17NO3/c12-9-10(1-5-14-6-2-10)11(13)3-7-15-8-4-11/h13H,1-8H2
InChIKeyLUFIHWCBISLZBI-UHFFFAOYSA-N
XLogP0.85
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile (CID 79129791) is 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile is N#CC1(C2(O)CCOCC2)CCOCC1.
What is the InChIKey of 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile?
The InChIKey is LUFIHWCBISLZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c12-9-10(1-5-14-6-2-10)11(13)3-7-15-8-4-11/h13H,1-8H2.
What are the key properties of 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile?
4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile has a molecular weight of 211.26 g/mol, XLogP of 0.85, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyoxan-4-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79129791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).