4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile

C17H21NO2 — CID 121431879

IUPAC4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile
SMILESCC(C)(C)C(=O)c1ccccc1C1(C#N)CCOCC1
InChIInChI=1S/C17H21NO2/c1-16(2,3)15(19)13-6-4-5-7-14(13)17(12-18)8-10-20-11-9-17/h4-7H,8-11H2,1-3H3
InChIKeyOIODHNYSHROXQL-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.49
Rot. Bonds2

About 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile

4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile (PubChem CID 121431879) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile
PubChem CID121431879
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile
SMILESCC(C)(C)C(=O)c1ccccc1C1(C#N)CCOCC1
InChIInChI=1S/C17H21NO2/c1-16(2,3)15(19)13-6-4-5-7-14(13)17(12-18)8-10-20-11-9-17/h4-7H,8-11H2,1-3H3
InChIKeyOIODHNYSHROXQL-UHFFFAOYSA-N
XLogP3.49
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile?
The IUPAC name of 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile (CID 121431879) is 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile is CC(C)(C)C(=O)c1ccccc1C1(C#N)CCOCC1.
What is the InChIKey of 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile?
The InChIKey is OIODHNYSHROXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-16(2,3)15(19)13-6-4-5-7-14(13)17(12-18)8-10-20-11-9-17/h4-7H,8-11H2,1-3H3.
What are the key properties of 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile?
4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile has a molecular weight of 271.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-dimethylpropanoyl)phenyl]oxane-4-carbonitrile is sourced from PubChem (CID 121431879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).