3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile

C13H24ClNO4 — CID 104561736

IUPAC3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile
SMILESCCCCOCCOCCOCCOCC(Cl)C#N
InChIInChI=1S/C13H24ClNO4/c1-2-3-4-16-5-6-17-7-8-18-9-10-19-12-13(14)11-15/h13H,2-10,12H2,1H3
InChIKeyVLNYZKZOISWBRI-UHFFFAOYSA-N
MW293.79 g/mol
LogP1.98
Rot. Bonds14

About 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile

3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile (PubChem CID 104561736) has the molecular formula C13H24ClNO4 and a molecular weight of 293.79 g/mol. Its IUPAC name is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile.

Molecular Properties

Compound Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile
PubChem CID104561736
Molecular FormulaC13H24ClNO4
Molecular Weight293.79 g/mol
Exact Mass293.14
IUPAC Name3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile
SMILESCCCCOCCOCCOCCOCC(Cl)C#N
InChIInChI=1S/C13H24ClNO4/c1-2-3-4-16-5-6-17-7-8-18-9-10-19-12-13(14)11-15/h13H,2-10,12H2,1H3
InChIKeyVLNYZKZOISWBRI-UHFFFAOYSA-N
XLogP1.98
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-butoxyethoxy)ethyl cyanate
CID 141333392
2-butoxy-1-chloroethanamine
CID 174226155
2-(2-butoxyethoxy)acetonitrile
CID 29001467
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
2-[2-(2-butoxyethoxy)ethoxy]ethane-1,1-diamine
CID 22901827
(2R)-1-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]propan-2-amine
CID 104560995
1-(2-butoxyethoxy)propan-2-amine
CID 43127528
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
1-[2-(2-butoxyethylperoxy)ethoxy]butane
CID 19809275
1,10-bis(2-butoxyethoxy)decane
CID 90257337
3-(2-butoxyethoxy)-1-chloropropan-1-ol
CID 175308716
4-pentoxybutanenitrile
CID 43275140

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile?
The IUPAC name of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile (CID 104561736) is 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile.
What is the SMILES notation for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile?
The canonical SMILES for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile is CCCCOCCOCCOCCOCC(Cl)C#N.
What is the InChIKey of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile?
The InChIKey is VLNYZKZOISWBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24ClNO4/c1-2-3-4-16-5-6-17-7-8-18-9-10-19-12-13(14)11-15/h13H,2-10,12H2,1H3.
What are the key properties of 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile?
3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile has a molecular weight of 293.79 g/mol, XLogP of 1.98, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]-2-chloropropanenitrile is sourced from PubChem (CID 104561736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).