2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile

C13H25NO — CID 57065147

IUPAC2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile
SMILESCCCCCCC(C)(C#N)OC(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-7-8-9-10-13(5,11-14)15-12(2,3)4/h6-10H2,1-5H3
InChIKeyHFRIECCEOMIDDY-UHFFFAOYSA-N
MW211.35 g/mol
LogP4.05
Rot. Bonds6

About 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile

2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile (PubChem CID 57065147) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile
PubChem CID57065147
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile
SMILESCCCCCCC(C)(C#N)OC(C)(C)C
InChIInChI=1S/C13H25NO/c1-6-7-8-9-10-13(5,11-14)15-12(2,3)4/h6-10H2,1-5H3
InChIKeyHFRIECCEOMIDDY-UHFFFAOYSA-N
XLogP4.05
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile?
The IUPAC name of 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile (CID 57065147) is 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile.
What is the SMILES notation for 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile?
The canonical SMILES for 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile is CCCCCCC(C)(C#N)OC(C)(C)C.
What is the InChIKey of 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile?
The InChIKey is HFRIECCEOMIDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-6-7-8-9-10-13(5,11-14)15-12(2,3)4/h6-10H2,1-5H3.
What are the key properties of 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile?
2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile has a molecular weight of 211.35 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpropan-2-yl)oxy]octanenitrile is sourced from PubChem (CID 57065147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).