2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile

C10H17NO2 — CID 79129520

IUPAC2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCOCC1
InChIInChI=1S/C10H17NO2/c1-3-9(2,8-11)10(12)4-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyMTSMVJKGPHPZQU-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.47
Rot. Bonds2

About 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile

2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile (PubChem CID 79129520) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile
PubChem CID79129520
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile
SMILESCCC(C)(C#N)C1(O)CCOCC1
InChIInChI=1S/C10H17NO2/c1-3-9(2,8-11)10(12)4-6-13-7-5-10/h12H,3-7H2,1-2H3
InChIKeyMTSMVJKGPHPZQU-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 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile?
The IUPAC name of 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile (CID 79129520) is 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile.
What is the SMILES notation for 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile?
The canonical SMILES for 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile is CCC(C)(C#N)C1(O)CCOCC1.
What is the InChIKey of 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile?
The InChIKey is MTSMVJKGPHPZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-3-9(2,8-11)10(12)4-6-13-7-5-10/h12H,3-7H2,1-2H3.
What are the key properties of 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile?
2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile 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 2-(4-hydroxyoxan-4-yl)-2-methylbutanenitrile is sourced from PubChem (CID 79129520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).