4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile

C16H23NO2 — CID 66233382

IUPAC4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
SMILESCC(C)(C)CCOCCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)9-12-18-10-4-11-19-15-7-5-14(13-17)6-8-15/h5-8H,4,9-12H2,1-3H3
InChIKeyZIWKMTWZIVIYQV-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.78
Rot. Bonds7

About 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile

4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile (PubChem CID 66233382) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
PubChem CID66233382
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile
SMILESCC(C)(C)CCOCCCOc1ccc(C#N)cc1
InChIInChI=1S/C16H23NO2/c1-16(2,3)9-12-18-10-4-11-19-15-7-5-14(13-17)6-8-15/h5-8H,4,9-12H2,1-3H3
InChIKeyZIWKMTWZIVIYQV-UHFFFAOYSA-N
XLogP3.78
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]benzonitrile
CID 177395107
4-[2-(2-methoxyethoxy)ethoxy]benzonitrile
CID 43289507
3-[4-[2-(3,3-dimethylbutoxy)ethoxy]phenyl]prop-2-yn-1-amine
CID 66227177
4-decoxybenzonitrile
CID 19021371
4-(4,4,5,5,5-pentafluoropentoxy)benzonitrile
CID 98041773
4-[3-(cyclohexylmethoxy)propoxy]benzonitrile
CID 62381881
4-[4-[7-[4-[4-[7-[4-(4-cyanophenyl)phenoxy]heptoxy]phenyl]phenoxy]heptoxy]phenyl]benzonitrile
CID 15322371
4-[2-(4-ethoxyphenoxy)ethoxy]benzonitrile
CID 43213507
CID 88918404
CID 88918404

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile?
The IUPAC name of 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile (CID 66233382) is 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile?
The canonical SMILES for 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile is CC(C)(C)CCOCCCOc1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile?
The InChIKey is ZIWKMTWZIVIYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(2,3)9-12-18-10-4-11-19-15-7-5-14(13-17)6-8-15/h5-8H,4,9-12H2,1-3H3.
What are the key properties of 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile?
4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile has a molecular weight of 261.36 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,3-dimethylbutoxy)propoxy]benzonitrile is sourced from PubChem (CID 66233382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).