5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile

C13H25NO2 — CID 134479837

IUPAC5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile
SMILESCC(C)(CC#N)CC(OCCO)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)11(16-9-8-15)10-13(4,5)6-7-14/h11,15H,6,8-10H2,1-5H3
InChIKeyVKHXLDNADOGLOE-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.74
Rot. Bonds6

About 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile

5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile (PubChem CID 134479837) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile.

Molecular Properties

Compound Name5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile
PubChem CID134479837
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile
SMILESCC(C)(CC#N)CC(OCCO)C(C)(C)C
InChIInChI=1S/C13H25NO2/c1-12(2,3)11(16-9-8-15)10-13(4,5)6-7-14/h11,15H,6,8-10H2,1-5H3
InChIKeyVKHXLDNADOGLOE-UHFFFAOYSA-N
XLogP2.74
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,2,6-trimethylheptan-3-yloxy)ethanol
CID 142712551
2-(1-bromo-2,2-dimethylpropoxy)ethanol
CID 174323230
2-(2,2,6,6-tetramethylheptan-4-yloxy)ethanol
CID 168837690
2-(2-hydroxyethoxy)pentanenitrile
CID 103375829
3-(1-amino-3,3-dimethylbutan-2-yl)oxypropan-1-ol
CID 103377299
9-hydroxy-4,4,7,7-tetramethylnonanenitrile
CID 166904994
2-(2-aminoethoxy)-3,3-dimethylbutan-1-ol
CID 175288171
(2S)-2-(2-hydroxyethoxy)propan-1-ol
CID 87093044
4-amino-3,3-dimethylbutanenitrile
CID 82502374
2-[3-(2-hydroxyethoxy)butan-2-yloxy]ethanol
CID 14291300
2-(2-hydroxyethoxy)-5-methylsulfanylpentanenitrile
CID 103375989
(1-cyano-2,3-dimethylbutan-2-yl) acetate
CID 11159562

Frequently Asked Questions

What is the IUPAC name of 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile?
The IUPAC name of 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile (CID 134479837) is 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile.
What is the SMILES notation for 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile?
The canonical SMILES for 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile is CC(C)(CC#N)CC(OCCO)C(C)(C)C.
What is the InChIKey of 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile?
The InChIKey is VKHXLDNADOGLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-12(2,3)11(16-9-8-15)10-13(4,5)6-7-14/h11,15H,6,8-10H2,1-5H3.
What are the key properties of 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile?
5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile has a molecular weight of 227.35 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-hydroxyethoxy)-3,3,6,6-tetramethylheptanenitrile is sourced from PubChem (CID 134479837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).