3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile

C17H25NO5 — CID 23349313

IUPAC3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCCOC(OCC)C(C)(C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-7-22-16(23-8-2)17(3,11-18)12-9-13(19-4)15(21-6)14(10-12)20-5/h9-10,16H,7-8H2,1-6H3
InChIKeyDNMBZCAAEVOUGA-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.89
Rot. Bonds9

About 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile

3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile (PubChem CID 23349313) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile.

Molecular Properties

Compound Name3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile
PubChem CID23349313
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile
SMILESCCOC(OCC)C(C)(C#N)c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C17H25NO5/c1-7-22-16(23-8-2)17(3,11-18)12-9-13(19-4)15(21-6)14(10-12)20-5/h9-10,16H,7-8H2,1-6H3
InChIKeyDNMBZCAAEVOUGA-UHFFFAOYSA-N
XLogP2.89
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The IUPAC name of 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile (CID 23349313) is 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile.
What is the SMILES notation for 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The canonical SMILES for 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile is CCOC(OCC)C(C)(C#N)c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile?
The InChIKey is DNMBZCAAEVOUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-7-22-16(23-8-2)17(3,11-18)12-9-13(19-4)15(21-6)14(10-12)20-5/h9-10,16H,7-8H2,1-6H3.
What are the key properties of 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile?
3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile has a molecular weight of 323.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethoxy-2-methyl-2-(3,4,5-trimethoxyphenyl)propanenitrile is sourced from PubChem (CID 23349313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).