6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile

C12H21NO — CID 106710483

IUPAC6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile
SMILESC/C=C/COCCCCC(C)(C)C#N
InChIInChI=1S/C12H21NO/c1-4-5-9-14-10-7-6-8-12(2,3)11-13/h4-5H,6-10H2,1-3H3/b5-4+
InChIKeyJIZHZRZFDDIADP-SNAWJCMRSA-N
MW195.31 g/mol
LogP3.30
Rot. Bonds7

About 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile

6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile (PubChem CID 106710483) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile
PubChem CID106710483
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile
SMILESC/C=C/COCCCCC(C)(C)C#N
InChIInChI=1S/C12H21NO/c1-4-5-9-14-10-7-6-8-12(2,3)11-13/h4-5H,6-10H2,1-3H3/b5-4+
InChIKeyJIZHZRZFDDIADP-SNAWJCMRSA-N
XLogP3.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,6-bis(but-2-enoxy)hexane
CID 173425920
2,2-dimethyl-6-propoxyhexanenitrile
CID 106710437
(E)-2,2-dimethyloct-6-enenitrile
CID 90220674
6-[(E)-but-2-enoxy]-2,2-dimethylhexanoic acid
CID 106714325
2,2-dimethyl-6-[2-(methylamino)ethoxy]hexanenitrile
CID 106713108
1-[(E)-but-2-enoxy]-3,3-dimethylbutane
CID 165165708
1-[(E)-but-2-enoxy]hexadecane
CID 88726636
1-but-2-enoxyoctadecane
CID 123608986
2,2-dimethyl-6-(2-phenoxyethoxy)hexanenitrile
CID 106710375
1-but-2-enoxybutane
CID 543904
5-[(E)-but-2-enoxy]pent-1-ene
CID 173358116
5-(3-ethoxypropylamino)-2,2-dimethylpentanenitrile
CID 65256696

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile?
The IUPAC name of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile (CID 106710483) is 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile is C/C=C/COCCCCC(C)(C)C#N.
What is the InChIKey of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile?
The InChIKey is JIZHZRZFDDIADP-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-5-9-14-10-7-6-8-12(2,3)11-13/h4-5H,6-10H2,1-3H3/b5-4+.
What are the key properties of 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile?
6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile has a molecular weight of 195.31 g/mol, XLogP of 3.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-but-2-enoxy]-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106710483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).