3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane

C16H23NO2 — CID 178167710

IUPAC3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
SMILESCC.CC(C)C(=O)C(C)COc1cccc(C#N)c1
InChIInChI=1S/C14H17NO2.C2H6/c1-10(2)14(16)11(3)9-17-13-6-4-5-12(7-13)8-15;1-2/h4-7,10-11H,9H2,1-3H3;1-2H3
InChIKeyVXARBGGQQITJJN-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.82
Rot. Bonds5

About 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane

3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane (PubChem CID 178167710) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane.

Molecular Properties

Compound Name3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
PubChem CID178167710
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane
SMILESCC.CC(C)C(=O)C(C)COc1cccc(C#N)c1
InChIInChI=1S/C14H17NO2.C2H6/c1-10(2)14(16)11(3)9-17-13-6-4-5-12(7-13)8-15;1-2/h4-7,10-11H,9H2,1-3H3;1-2H3
InChIKeyVXARBGGQQITJJN-UHFFFAOYSA-N
XLogP3.82
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43289073
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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane?
The IUPAC name of 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane (CID 178167710) is 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane.
What is the SMILES notation for 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane?
The canonical SMILES for 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane is CC.CC(C)C(=O)C(C)COc1cccc(C#N)c1.
What is the InChIKey of 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane?
The InChIKey is VXARBGGQQITJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2.C2H6/c1-10(2)14(16)11(3)9-17-13-6-4-5-12(7-13)8-15;1-2/h4-7,10-11H,9H2,1-3H3;1-2H3.
What are the key properties of 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane?
3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane has a molecular weight of 261.37 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethyl-3-oxopentoxy)benzonitrile;ethane is sourced from PubChem (CID 178167710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).