(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile

C11H18N2O — CID 134570440

IUPAC(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile
SMILESCCC(C)OCC[C@@H](C#N)C(C)C#N
InChIInChI=1S/C11H18N2O/c1-4-10(3)14-6-5-11(8-13)9(2)7-12/h9-11H,4-6H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeyLWTSMANFDJXMPH-ILDUYXDCSA-N
MW194.28 g/mol
LogP2.49
Rot. Bonds6

About (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile

(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile (PubChem CID 134570440) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile.

Molecular Properties

Compound Name(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile
PubChem CID134570440
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile
SMILESCCC(C)OCC[C@@H](C#N)C(C)C#N
InChIInChI=1S/C11H18N2O/c1-4-10(3)14-6-5-11(8-13)9(2)7-12/h9-11H,4-6H2,1-3H3/t9?,10?,11-/m0/s1
InChIKeyLWTSMANFDJXMPH-ILDUYXDCSA-N
XLogP2.49
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-Ethylhexyloxy)propionitrile
CID 3031188
4,4-Dimethyl-trans-2,3-oxetanedinitrile
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CID 46869995
4,4-Dimethyl-2,3-oxetanedinitrile
CID 82253981
4,4-Di-methyl-cis-2,3-oxetanedinitrile
CID 95003038
2-(2,2-Dimethyloxolan-3-yl)acetonitrile
CID 13899846
2-(Butoxymethyl)pentanedinitrile
CID 14177997
2-(2-Cyanopentoxymethyl)pentanenitrile
CID 20272633
4-Methoxy-2,3-dimethylpentanenitrile
CID 23471323
3-[(2R)-4-methylpentan-2-yl]oxypropanenitrile
CID 28190751
3-(3-Methylbutoxy)pentanenitrile
CID 43367899
(3R,4R,5S,6S)-4,5,6-trimethyloxane-3-carbonitrile
CID 57590943

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile?
The IUPAC name of (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile (CID 134570440) is (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile.
What is the SMILES notation for (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile?
The canonical SMILES for (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile is CCC(C)OCC[C@@H](C#N)C(C)C#N.
What is the InChIKey of (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile?
The InChIKey is LWTSMANFDJXMPH-ILDUYXDCSA-N. The full InChI is InChI=1S/C11H18N2O/c1-4-10(3)14-6-5-11(8-13)9(2)7-12/h9-11H,4-6H2,1-3H3/t9?,10?,11-/m0/s1.
What are the key properties of (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile?
(2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile has a molecular weight of 194.28 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(2-butan-2-yloxyethyl)-3-methylbutanedinitrile is sourced from PubChem (CID 134570440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).