2-(diethoxymethyl)-2-phenylpent-4-enenitrile

C16H21NO2 — CID 70433023

IUPAC2-(diethoxymethyl)-2-phenylpent-4-enenitrile
SMILESC=CCC(C#N)(c1ccccc1)C(OCC)OCC
InChIInChI=1S/C16H21NO2/c1-4-12-16(13-17,14-10-8-7-9-11-14)15(18-5-2)19-6-3/h4,7-11,15H,1,5-6,12H2,2-3H3
InChIKeyGHYIIRMPOINPGJ-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.42
Rot. Bonds8

About 2-(diethoxymethyl)-2-phenylpent-4-enenitrile

2-(diethoxymethyl)-2-phenylpent-4-enenitrile (PubChem CID 70433023) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-(diethoxymethyl)-2-phenylpent-4-enenitrile.

Molecular Properties

Compound Name2-(diethoxymethyl)-2-phenylpent-4-enenitrile
PubChem CID70433023
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name2-(diethoxymethyl)-2-phenylpent-4-enenitrile
SMILESC=CCC(C#N)(c1ccccc1)C(OCC)OCC
InChIInChI=1S/C16H21NO2/c1-4-12-16(13-17,14-10-8-7-9-11-14)15(18-5-2)19-6-3/h4,7-11,15H,1,5-6,12H2,2-3H3
InChIKeyGHYIIRMPOINPGJ-UHFFFAOYSA-N
XLogP3.42
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
2,2-diphenylpent-4-enenitrile
CID 10681154
(1-ethenoxy-1-ethoxybut-3-enyl)benzene
CID 175202347
4-propylhept-1-en-4-ylbenzene
CID 123221616
(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
CID 67237772
5-amino-2-phenyl-2-propan-2-ylpentanenitrile
CID 22443873
(2R)-5-bromo-2-phenyl-2-propan-2-ylpentanenitrile
CID 129363501
7-oxo-2-phenyl-2-propan-2-ylheptanenitrile
CID 22443910
(3-cyano-4-methyl-3-phenylpentyl)boronic acid
CID 154145490
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
2-(1-phenylethyl)-2-prop-2-enylpropanedinitrile
CID 24973753

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxymethyl)-2-phenylpent-4-enenitrile?
The IUPAC name of 2-(diethoxymethyl)-2-phenylpent-4-enenitrile (CID 70433023) is 2-(diethoxymethyl)-2-phenylpent-4-enenitrile.
What is the SMILES notation for 2-(diethoxymethyl)-2-phenylpent-4-enenitrile?
The canonical SMILES for 2-(diethoxymethyl)-2-phenylpent-4-enenitrile is C=CCC(C#N)(c1ccccc1)C(OCC)OCC.
What is the InChIKey of 2-(diethoxymethyl)-2-phenylpent-4-enenitrile?
The InChIKey is GHYIIRMPOINPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-4-12-16(13-17,14-10-8-7-9-11-14)15(18-5-2)19-6-3/h4,7-11,15H,1,5-6,12H2,2-3H3.
What are the key properties of 2-(diethoxymethyl)-2-phenylpent-4-enenitrile?
2-(diethoxymethyl)-2-phenylpent-4-enenitrile has a molecular weight of 259.35 g/mol, XLogP of 3.42, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethoxymethyl)-2-phenylpent-4-enenitrile is sourced from PubChem (CID 70433023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).