3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile

C11H19NO2 — CID 103715810

IUPAC3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile
SMILESCC(C)CC(O)C1(C#N)CCCOC1
InChIInChI=1S/C11H19NO2/c1-9(2)6-10(13)11(7-12)4-3-5-14-8-11/h9-10,13H,3-6,8H2,1-2H3
InChIKeyHHNFYTLJIWFFHP-UHFFFAOYSA-N
MW197.28 g/mol
LogP1.71
Rot. Bonds3

About 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile

3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile (PubChem CID 103715810) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile
PubChem CID103715810
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile
SMILESCC(C)CC(O)C1(C#N)CCCOC1
InChIInChI=1S/C11H19NO2/c1-9(2)6-10(13)11(7-12)4-3-5-14-8-11/h9-10,13H,3-6,8H2,1-2H3
InChIKeyHHNFYTLJIWFFHP-UHFFFAOYSA-N
XLogP1.71
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 ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile?
The IUPAC name of 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile (CID 103715810) is 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile.
What is the SMILES notation for 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile?
The canonical SMILES for 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile is CC(C)CC(O)C1(C#N)CCCOC1.
What is the InChIKey of 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile?
The InChIKey is HHNFYTLJIWFFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-9(2)6-10(13)11(7-12)4-3-5-14-8-11/h9-10,13H,3-6,8H2,1-2H3.
What are the key properties of 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile?
3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile has a molecular weight of 197.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxy-3-methylbutyl)oxane-3-carbonitrile is sourced from PubChem (CID 103715810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).