2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile

C12H19NO2 — CID 65155372

IUPAC2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H19NO2/c1-5-10(6-13)12(14)11-7(2)8(3)15-9(11)4/h7-11H,5H2,1-4H3
InChIKeyKQDASPKJKILECV-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.16
Rot. Bonds3

About 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile

2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile (PubChem CID 65155372) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile.

Molecular Properties

Compound Name2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile
PubChem CID65155372
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile
SMILESCCC(C#N)C(=O)C1C(C)OC(C)C1C
InChIInChI=1S/C12H19NO2/c1-5-10(6-13)12(14)11-7(2)8(3)15-9(11)4/h7-11H,5H2,1-4H3
InChIKeyKQDASPKJKILECV-UHFFFAOYSA-N
XLogP2.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile?
The IUPAC name of 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile (CID 65155372) is 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile.
What is the SMILES notation for 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile?
The canonical SMILES for 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile is CCC(C#N)C(=O)C1C(C)OC(C)C1C.
What is the InChIKey of 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile?
The InChIKey is KQDASPKJKILECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-10(6-13)12(14)11-7(2)8(3)15-9(11)4/h7-11H,5H2,1-4H3.
What are the key properties of 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile?
2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile has a molecular weight of 209.29 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trimethyloxolane-3-carbonyl)butanenitrile is sourced from PubChem (CID 65155372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).