6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile

C17H23NO2 — CID 106710634

IUPAC6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
SMILESCc1cc(C=O)cc(C)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO2/c1-13-9-15(11-19)10-14(2)16(13)20-8-6-5-7-17(3,4)12-18/h9-11H,5-8H2,1-4H3
InChIKeyMUMLKFMZWYBPHC-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.21
Rot. Bonds7

About 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile

6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile (PubChem CID 106710634) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
PubChem CID106710634
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
SMILESCc1cc(C=O)cc(C)c1OCCCCC(C)(C)C#N
InChIInChI=1S/C17H23NO2/c1-13-9-15(11-19)10-14(2)16(13)20-8-6-5-7-17(3,4)12-18/h9-11H,5-8H2,1-4H3
InChIKeyMUMLKFMZWYBPHC-UHFFFAOYSA-N
XLogP4.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[10-(4-formyl-2,6-dimethylphenoxy)decoxy]-3,5-dimethylbenzaldehyde
CID 59072946
4-(4-cyano-4-methylpentoxy)-3,5-dimethylbenzenesulfonyl chloride
CID 82911686
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
4-hept-6-enoxy-3,5-dimethylbenzaldehyde
CID 107007315
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647
4-(3-ethylsulfonylpropoxy)-3,5-dimethylbenzaldehyde
CID 65092860
4-(2-hydroxy-2-methylpropoxy)-3,5-dimethylbenzaldehyde
CID 60884438
3-methyl-5-prop-2-enyl-4-propoxybenzaldehyde
CID 54850083
6-[2,6-dibromo-4-(chloromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 107745493
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
CID 106710646
2,2-dimethyl-6-(2-methyl-5-nitrophenoxy)hexanenitrile
CID 106710462
3,5-dimethyl-4-prop-2-enoxybenzaldehyde
CID 28932608

Frequently Asked Questions

What is the IUPAC name of 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile (CID 106710634) is 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile is Cc1cc(C=O)cc(C)c1OCCCCC(C)(C)C#N.
What is the InChIKey of 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile?
The InChIKey is MUMLKFMZWYBPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-9-15(11-19)10-14(2)16(13)20-8-6-5-7-17(3,4)12-18/h9-11H,5-8H2,1-4H3.
What are the key properties of 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile?
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile has a molecular weight of 273.38 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).