6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile

C17H23NO3 — CID 106710593

IUPAC6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCOc1cc(C(C)=O)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO3/c1-13(19)14-7-8-15(16(11-14)20-4)21-10-6-5-9-17(2,3)12-18/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyWLSVHRXTLPETLW-UHFFFAOYSA-N
MW289.38 g/mol
LogP4.00
Rot. Bonds8

About 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile

6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710593) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710593
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile
SMILESCOc1cc(C(C)=O)ccc1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO3/c1-13(19)14-7-8-15(16(11-14)20-4)21-10-6-5-9-17(2,3)12-18/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyWLSVHRXTLPETLW-UHFFFAOYSA-N
XLogP4.00
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-methoxyphenoxy)-2,2-dimethylhexanenitrile
CID 106710361
6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711
6-[5-(hydroxymethyl)-2-methoxyphenoxy]-2,2-dimethylhexanenitrile
CID 106712921
5-(4-ethyl-2-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 103866440
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
5-[2-methoxy-4-(methylaminomethyl)phenoxy]-2,2-dimethylpentanenitrile
CID 65256732
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
methyl 3-amino-4-(4-cyano-4-methylpentoxy)benzoate
CID 65256099
5-(2-acetyl-4-chlorophenoxy)-2,2-dimethylpentanenitrile
CID 65255690

Frequently Asked Questions

What is the IUPAC name of 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile (CID 106710593) is 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile is COc1cc(C(C)=O)ccc1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is WLSVHRXTLPETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(19)14-7-8-15(16(11-14)20-4)21-10-6-5-9-17(2,3)12-18/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile?
6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 289.38 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-2-methoxyphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).