(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile

C14H17NO — CID 101384136

IUPAC(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCCO/C(=C\C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO/c1-5-16-13(6-7-15)14-11(3)8-10(2)9-12(14)4/h6,8-9H,5H2,1-4H3/b13-6-
InChIKeyGBXWKMAJZZTAGK-MLPAPPSSSA-N
MW215.30 g/mol
LogP3.51
Rot. Bonds3

About (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile

(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (PubChem CID 101384136) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
PubChem CID101384136
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
SMILESCCO/C(=C\C#N)c1c(C)cc(C)cc1C
InChIInChI=1S/C14H17NO/c1-5-16-13(6-7-15)14-11(3)8-10(2)9-12(14)4/h6,8-9H,5H2,1-4H3/b13-6-
InChIKeyGBXWKMAJZZTAGK-MLPAPPSSSA-N
XLogP3.51
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile (CID 101384136) is (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is CCO/C(=C\C#N)c1c(C)cc(C)cc1C.
What is the InChIKey of (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
The InChIKey is GBXWKMAJZZTAGK-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H17NO/c1-5-16-13(6-7-15)14-11(3)8-10(2)9-12(14)4/h6,8-9H,5H2,1-4H3/b13-6-.
What are the key properties of (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile?
(Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile has a molecular weight of 215.30 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-3-(2,4,6-trimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 101384136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).