2,2,2-tris(2-methylpropoxy)acetonitrile

C14H27NO3 — CID 13161381

IUPAC2,2,2-tris(2-methylpropoxy)acetonitrile
SMILESCC(C)COC(C#N)(OCC(C)C)OCC(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)7-16-14(10-15,17-8-12(3)4)18-9-13(5)6/h11-13H,7-9H2,1-6H3
InChIKeyXBAYWABIDQVRJH-UHFFFAOYSA-N
MW257.37 g/mol
LogP3.18
Rot. Bonds9

About 2,2,2-tris(2-methylpropoxy)acetonitrile

2,2,2-tris(2-methylpropoxy)acetonitrile (PubChem CID 13161381) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2,2,2-tris(2-methylpropoxy)acetonitrile.

Molecular Properties

Compound Name2,2,2-tris(2-methylpropoxy)acetonitrile
PubChem CID13161381
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2,2,2-tris(2-methylpropoxy)acetonitrile
SMILESCC(C)COC(C#N)(OCC(C)C)OCC(C)C
InChIInChI=1S/C14H27NO3/c1-11(2)7-16-14(10-15,17-8-12(3)4)18-9-13(5)6/h11-13H,7-9H2,1-6H3
InChIKeyXBAYWABIDQVRJH-UHFFFAOYSA-N
XLogP3.18
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-tris(2-methylpropoxy)acetonitrile?
The IUPAC name of 2,2,2-tris(2-methylpropoxy)acetonitrile (CID 13161381) is 2,2,2-tris(2-methylpropoxy)acetonitrile.
What is the SMILES notation for 2,2,2-tris(2-methylpropoxy)acetonitrile?
The canonical SMILES for 2,2,2-tris(2-methylpropoxy)acetonitrile is CC(C)COC(C#N)(OCC(C)C)OCC(C)C.
What is the InChIKey of 2,2,2-tris(2-methylpropoxy)acetonitrile?
The InChIKey is XBAYWABIDQVRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-11(2)7-16-14(10-15,17-8-12(3)4)18-9-13(5)6/h11-13H,7-9H2,1-6H3.
What are the key properties of 2,2,2-tris(2-methylpropoxy)acetonitrile?
2,2,2-tris(2-methylpropoxy)acetonitrile has a molecular weight of 257.37 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-tris(2-methylpropoxy)acetonitrile is sourced from PubChem (CID 13161381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).