3-(2-hydroxyethyl)octanenitrile

C10H19NO — CID 57322047

IUPAC3-(2-hydroxyethyl)octanenitrile
SMILESCCCCCC(CC#N)CCO
InChIInChI=1S/C10H19NO/c1-2-3-4-5-10(6-8-11)7-9-12/h10,12H,2-7,9H2,1H3
InChIKeyQDNXGCHQAJZFGZ-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.48
Rot. Bonds7

About 3-(2-hydroxyethyl)octanenitrile

3-(2-hydroxyethyl)octanenitrile (PubChem CID 57322047) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 3-(2-hydroxyethyl)octanenitrile.

Molecular Properties

Compound Name3-(2-hydroxyethyl)octanenitrile
PubChem CID57322047
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name3-(2-hydroxyethyl)octanenitrile
SMILESCCCCCC(CC#N)CCO
InChIInChI=1S/C10H19NO/c1-2-3-4-5-10(6-8-11)7-9-12/h10,12H,2-7,9H2,1H3
InChIKeyQDNXGCHQAJZFGZ-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxyethyl)octanenitrile?
The IUPAC name of 3-(2-hydroxyethyl)octanenitrile (CID 57322047) is 3-(2-hydroxyethyl)octanenitrile.
What is the SMILES notation for 3-(2-hydroxyethyl)octanenitrile?
The canonical SMILES for 3-(2-hydroxyethyl)octanenitrile is CCCCCC(CC#N)CCO.
What is the InChIKey of 3-(2-hydroxyethyl)octanenitrile?
The InChIKey is QDNXGCHQAJZFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-2-3-4-5-10(6-8-11)7-9-12/h10,12H,2-7,9H2,1H3.
What are the key properties of 3-(2-hydroxyethyl)octanenitrile?
3-(2-hydroxyethyl)octanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxyethyl)octanenitrile is sourced from PubChem (CID 57322047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).