2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile

C11H19NO — CID 131142384

IUPAC2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile
SMILESCCC(C)(C)C1CCC(CC#N)O1
InChIInChI=1S/C11H19NO/c1-4-11(2,3)10-6-5-9(13-10)7-8-12/h9-10H,4-7H2,1-3H3
InChIKeyRXBUIIUQHTZVPG-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.88
Rot. Bonds3

About 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile

2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile (PubChem CID 131142384) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile
PubChem CID131142384
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile
SMILESCCC(C)(C)C1CCC(CC#N)O1
InChIInChI=1S/C11H19NO/c1-4-11(2,3)10-6-5-9(13-10)7-8-12/h9-10H,4-7H2,1-3H3
InChIKeyRXBUIIUQHTZVPG-UHFFFAOYSA-N
XLogP2.88
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile?
The IUPAC name of 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile (CID 131142384) is 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile.
What is the SMILES notation for 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile?
The canonical SMILES for 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile is CCC(C)(C)C1CCC(CC#N)O1.
What is the InChIKey of 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile?
The InChIKey is RXBUIIUQHTZVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-4-11(2,3)10-6-5-9(13-10)7-8-12/h9-10H,4-7H2,1-3H3.
What are the key properties of 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile?
2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile has a molecular weight of 181.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-methylbutan-2-yl)oxolan-2-yl]acetonitrile is sourced from PubChem (CID 131142384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).