6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile

C16H19NO4 — CID 106710646

IUPAC6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C16H19NO4/c1-16(2,10-17)5-3-4-6-19-13-8-15-14(20-11-21-15)7-12(13)9-18/h7-9H,3-6,11H2,1-2H3
InChIKeyKMZCLMYRYQYRAH-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.33
Rot. Bonds7

About 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile

6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile (PubChem CID 106710646) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
PubChem CID106710646
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCOc1cc2c(cc1C=O)OCO2
InChIInChI=1S/C16H19NO4/c1-16(2,10-17)5-3-4-6-19-13-8-15-14(20-11-21-15)7-12(13)9-18/h7-9H,3-6,11H2,1-2H3
InChIKeyKMZCLMYRYQYRAH-UHFFFAOYSA-N
XLogP3.33
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

5-[(6-formyl-1,3-benzodioxol-5-yl)oxy]pentanenitrile
CID 55011727
6-nonoxy-1,3-benzodioxole-5-carbaldehyde
CID 63529679
5-[[6-(hydroxymethyl)-1,3-benzodioxol-5-yl]oxy]-2,2-dimethylpentanenitrile
CID 65255769
6-(5-hydroxypentoxy)-1,3-benzodioxole-5-carbaldehyde
CID 62228686
methyl 4-[(6-formyl-1,3-benzodioxol-5-yl)oxy]butanoate
CID 55011774
6-buta-2,3-dienoxy-1,3-benzodioxole-5-carbaldehyde
CID 121001988
6-[2-(2-methylpropoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 106453045
4-(1,3-benzodioxol-5-yloxy)-2,2-dimethylbutanenitrile
CID 65256760
6-[2-(2-hydroxyethoxy)ethoxy]-1,3-benzodioxole-5-carbaldehyde
CID 55011970
6-(2-fluoro-4-formylphenoxy)-2,2-dimethylhexanenitrile
CID 106832439
6-(4-formyl-2,6-dimethylphenoxy)-2,2-dimethylhexanenitrile
CID 106710634
6-(5-formyl-2-nitrophenoxy)-2,2-dimethylhexanenitrile
CID 106710647

Frequently Asked Questions

What is the IUPAC name of 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile (CID 106710646) is 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCOc1cc2c(cc1C=O)OCO2.
What is the InChIKey of 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile?
The InChIKey is KMZCLMYRYQYRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,10-17)5-3-4-6-19-13-8-15-14(20-11-21-15)7-12(13)9-18/h7-9H,3-6,11H2,1-2H3.
What are the key properties of 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile?
6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile has a molecular weight of 289.33 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-formyl-1,3-benzodioxol-5-yl)oxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).