3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal

C23H37NO2 — CID 158492050

IUPAC3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal
SMILESCC(CC=O)CCCC(C)(C)O.CCc1ccc(CC(C)(C)C#N)cc1
InChIInChI=1S/C13H17N.C10H20O2/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14;1-9(6-8-11)5-4-7-10(2,3)12/h5-8H,4,9H2,1-3H3;8-9,12H,4-7H2,1-3H3
InChIKeyHIUWYMMNHMHWNQ-UHFFFAOYSA-N
MW359.55 g/mol
LogP5.49
Rot. Bonds9

About 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal

3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal (PubChem CID 158492050) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal.

Molecular Properties

Compound Name3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal
PubChem CID158492050
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal
SMILESCC(CC=O)CCCC(C)(C)O.CCc1ccc(CC(C)(C)C#N)cc1
InChIInChI=1S/C13H17N.C10H20O2/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14;1-9(6-8-11)5-4-7-10(2,3)12/h5-8H,4,9H2,1-3H3;8-9,12H,4-7H2,1-3H3
InChIKeyHIUWYMMNHMHWNQ-UHFFFAOYSA-N
XLogP5.49
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal?
The IUPAC name of 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal (CID 158492050) is 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal.
What is the SMILES notation for 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal?
The canonical SMILES for 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal is CC(CC=O)CCCC(C)(C)O.CCc1ccc(CC(C)(C)C#N)cc1.
What is the InChIKey of 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal?
The InChIKey is HIUWYMMNHMHWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C10H20O2/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14;1-9(6-8-11)5-4-7-10(2,3)12/h5-8H,4,9H2,1-3H3;8-9,12H,4-7H2,1-3H3.
What are the key properties of 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal?
3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal has a molecular weight of 359.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylphenyl)-2,2-dimethylpropanenitrile;7-hydroxy-3,7-dimethyloctanal is sourced from PubChem (CID 158492050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).