4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile

C10H17NO2 — CID 79129171

IUPAC4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile
SMILESCCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C10H17NO2/c1-3-9(2,12)10(8-11)4-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyVYIYXMNCQWWBBY-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds2

About 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile

4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile (PubChem CID 79129171) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile
PubChem CID79129171
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile
SMILESCCC(C)(O)C1(C#N)CCOCC1
InChIInChI=1S/C10H17NO2/c1-3-9(2,12)10(8-11)4-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyVYIYXMNCQWWBBY-UHFFFAOYSA-N
XLogP1.47
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile (CID 79129171) is 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile is CCC(C)(O)C1(C#N)CCOCC1.
What is the InChIKey of 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile?
The InChIKey is VYIYXMNCQWWBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-9(2,12)10(8-11)4-6-13-7-5-10/h12H,3-7H2,1-2H3.
What are the key properties of 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile?
4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile has a molecular weight of 183.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutan-2-yl)oxane-4-carbonitrile is sourced from PubChem (CID 79129171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).