2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile

C11H17NO2 — CID 155935879

IUPAC2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile
SMILESCCCC1(C)CC(=O)OC(CC#N)C1
InChIInChI=1S/C11H17NO2/c1-3-5-11(2)7-9(4-6-12)14-10(13)8-11/h9H,3-5,7-8H2,1-2H3
InChIKeyTVXZBUNGPRQNKG-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.41
Rot. Bonds3

About 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile

2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile (PubChem CID 155935879) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile
PubChem CID155935879
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile
SMILESCCCC1(C)CC(=O)OC(CC#N)C1
InChIInChI=1S/C11H17NO2/c1-3-5-11(2)7-9(4-6-12)14-10(13)8-11/h9H,3-5,7-8H2,1-2H3
InChIKeyTVXZBUNGPRQNKG-UHFFFAOYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile?
The IUPAC name of 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile (CID 155935879) is 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile?
The canonical SMILES for 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile is CCCC1(C)CC(=O)OC(CC#N)C1.
What is the InChIKey of 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile?
The InChIKey is TVXZBUNGPRQNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-5-11(2)7-9(4-6-12)14-10(13)8-11/h9H,3-5,7-8H2,1-2H3.
What are the key properties of 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile?
2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile has a molecular weight of 195.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-oxo-4-propyloxan-2-yl)acetonitrile is sourced from PubChem (CID 155935879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).