3-(5-hydroxypent-3-ynoxy)propanenitrile

C8H11NO2 — CID 4054928

IUPAC3-(5-hydroxypent-3-ynoxy)propanenitrile
SMILESN#CCCOCCC#CCO
InChIInChI=1S/C8H11NO2/c9-5-4-8-11-7-3-1-2-6-10/h10H,3-4,6-8H2
InChIKeyZHRXHUHNCLFNAB-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.30
Rot. Bonds4

About 3-(5-hydroxypent-3-ynoxy)propanenitrile

3-(5-hydroxypent-3-ynoxy)propanenitrile (PubChem CID 4054928) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 3-(5-hydroxypent-3-ynoxy)propanenitrile.

Molecular Properties

Compound Name3-(5-hydroxypent-3-ynoxy)propanenitrile
PubChem CID4054928
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name3-(5-hydroxypent-3-ynoxy)propanenitrile
SMILESN#CCCOCCC#CCO
InChIInChI=1S/C8H11NO2/c9-5-4-8-11-7-3-1-2-6-10/h10H,3-4,6-8H2
InChIKeyZHRXHUHNCLFNAB-UHFFFAOYSA-N
XLogP0.30
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-hydroxypent-3-ynoxy)propanenitrile?
The IUPAC name of 3-(5-hydroxypent-3-ynoxy)propanenitrile (CID 4054928) is 3-(5-hydroxypent-3-ynoxy)propanenitrile.
What is the SMILES notation for 3-(5-hydroxypent-3-ynoxy)propanenitrile?
The canonical SMILES for 3-(5-hydroxypent-3-ynoxy)propanenitrile is N#CCCOCCC#CCO.
What is the InChIKey of 3-(5-hydroxypent-3-ynoxy)propanenitrile?
The InChIKey is ZHRXHUHNCLFNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-4-8-11-7-3-1-2-6-10/h10H,3-4,6-8H2.
What are the key properties of 3-(5-hydroxypent-3-ynoxy)propanenitrile?
3-(5-hydroxypent-3-ynoxy)propanenitrile has a molecular weight of 153.18 g/mol, XLogP of 0.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-hydroxypent-3-ynoxy)propanenitrile is sourced from PubChem (CID 4054928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).