3-(4-propoxybutoxy)propanenitrile

C10H19NO2 — CID 146175563

IUPAC3-(4-propoxybutoxy)propanenitrile
SMILESCCCOCCCCOCCC#N
InChIInChI=1S/C10H19NO2/c1-2-7-12-8-3-4-9-13-10-5-6-11/h2-5,7-10H2,1H3
InChIKeyZLWUTZQERRLUTI-UHFFFAOYSA-N
MW185.27 g/mol
LogP2.12
Rot. Bonds9

About 3-(4-propoxybutoxy)propanenitrile

3-(4-propoxybutoxy)propanenitrile (PubChem CID 146175563) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 3-(4-propoxybutoxy)propanenitrile.

Molecular Properties

Compound Name3-(4-propoxybutoxy)propanenitrile
PubChem CID146175563
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name3-(4-propoxybutoxy)propanenitrile
SMILESCCCOCCCCOCCC#N
InChIInChI=1S/C10H19NO2/c1-2-7-12-8-3-4-9-13-10-5-6-11/h2-5,7-10H2,1H3
InChIKeyZLWUTZQERRLUTI-UHFFFAOYSA-N
XLogP2.12
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-pentoxybutanenitrile
CID 43275140
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
3-[(E)-tridec-6-enoxy]propanenitrile
CID 101282677
3-[(E)-pentadec-11-enoxy]propanenitrile
CID 101282707
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
3-[(E)-hexadec-13-enoxy]propanenitrile
CID 101282723
3-[(E)-pentadec-4-enoxy]propanenitrile
CID 101282700
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
CID 88914376
pentane;1-propoxypentane
CID 174500651
2,2-dimethyl-6-propoxyhexanenitrile
CID 106710437

Frequently Asked Questions

What is the IUPAC name of 3-(4-propoxybutoxy)propanenitrile?
The IUPAC name of 3-(4-propoxybutoxy)propanenitrile (CID 146175563) is 3-(4-propoxybutoxy)propanenitrile.
What is the SMILES notation for 3-(4-propoxybutoxy)propanenitrile?
The canonical SMILES for 3-(4-propoxybutoxy)propanenitrile is CCCOCCCCOCCC#N.
What is the InChIKey of 3-(4-propoxybutoxy)propanenitrile?
The InChIKey is ZLWUTZQERRLUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-7-12-8-3-4-9-13-10-5-6-11/h2-5,7-10H2,1H3.
What are the key properties of 3-(4-propoxybutoxy)propanenitrile?
3-(4-propoxybutoxy)propanenitrile has a molecular weight of 185.27 g/mol, XLogP of 2.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propoxybutoxy)propanenitrile is sourced from PubChem (CID 146175563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).