4-decoxybenzonitrile

C17H25NO — CID 19021371

IUPAC4-decoxybenzonitrile
SMILESCCCCCCCCCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-14-19-17-12-10-16(15-18)11-13-17/h10-13H,2-9,14H2,1H3
InChIKeySNZPHYPGLGYDBO-UHFFFAOYSA-N
MW259.39 g/mol
LogP5.08
Rot. Bonds10

About 4-decoxybenzonitrile

4-decoxybenzonitrile (PubChem CID 19021371) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 4-decoxybenzonitrile.

Molecular Properties

Compound Name4-decoxybenzonitrile
PubChem CID19021371
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name4-decoxybenzonitrile
SMILESCCCCCCCCCCOc1ccc(C#N)cc1
InChIInChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-14-19-17-12-10-16(15-18)11-13-17/h10-13H,2-9,14H2,1H3
InChIKeySNZPHYPGLGYDBO-UHFFFAOYSA-N
XLogP5.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500259.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-decoxybenzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-hexoxybenzonitrile;4-hexoxy-N-methylaniline
CID 174889691
4-[2-[4-(4-octoxyphenyl)phenyl]ethyl]benzonitrile
CID 71401201
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
CID 160523288
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
[4-(4-cyanophenoxy)carbonylphenyl] 4-hexadecoxybenzoate
CID 122231894

Frequently Asked Questions

What is the IUPAC name of 4-decoxybenzonitrile?
The IUPAC name of 4-decoxybenzonitrile (CID 19021371) is 4-decoxybenzonitrile.
What is the SMILES notation for 4-decoxybenzonitrile?
The canonical SMILES for 4-decoxybenzonitrile is CCCCCCCCCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-decoxybenzonitrile?
The InChIKey is SNZPHYPGLGYDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-2-3-4-5-6-7-8-9-14-19-17-12-10-16(15-18)11-13-17/h10-13H,2-9,14H2,1H3.
What are the key properties of 4-decoxybenzonitrile?
4-decoxybenzonitrile has a molecular weight of 259.39 g/mol, XLogP of 5.08, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxybenzonitrile is sourced from PubChem (CID 19021371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).