4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile

C11H19NO2 — CID 79131077

IUPAC4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile
SMILESCCC(O)(CC)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-3-11(13,4-2)10(9-12)5-7-14-8-6-10/h13H,3-8H2,1-2H3
InChIKeyJZWMDONOZRAVNE-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.86
Rot. Bonds3

About 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile

4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile (PubChem CID 79131077) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile
PubChem CID79131077
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile
SMILESCCC(O)(CC)C1(C#N)CCOCC1
InChIInChI=1S/C11H19NO2/c1-3-11(13,4-2)10(9-12)5-7-14-8-6-10/h13H,3-8H2,1-2H3
InChIKeyJZWMDONOZRAVNE-UHFFFAOYSA-N
XLogP1.86
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile (CID 79131077) is 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile is CCC(O)(CC)C1(C#N)CCOCC1.
What is the InChIKey of 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile?
The InChIKey is JZWMDONOZRAVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-3-11(13,4-2)10(9-12)5-7-14-8-6-10/h13H,3-8H2,1-2H3.
What are the key properties of 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile?
4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile has a molecular weight of 197.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypentan-3-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79131077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).