2-ethyl-3-hydroxyoctanenitrile

C10H19NO — CID 79132261

IUPAC2-ethyl-3-hydroxyoctanenitrile
SMILESCCCCCC(O)C(C#N)CC
InChIInChI=1S/C10H19NO/c1-3-5-6-7-10(12)9(4-2)8-11/h9-10,12H,3-7H2,1-2H3
InChIKeyUAPXRLWWVIEQNX-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.48
Rot. Bonds6

About 2-ethyl-3-hydroxyoctanenitrile

2-ethyl-3-hydroxyoctanenitrile (PubChem CID 79132261) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is 2-ethyl-3-hydroxyoctanenitrile.

Molecular Properties

Compound Name2-ethyl-3-hydroxyoctanenitrile
PubChem CID79132261
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name2-ethyl-3-hydroxyoctanenitrile
SMILESCCCCCC(O)C(C#N)CC
InChIInChI=1S/C10H19NO/c1-3-5-6-7-10(12)9(4-2)8-11/h9-10,12H,3-7H2,1-2H3
InChIKeyUAPXRLWWVIEQNX-UHFFFAOYSA-N
XLogP2.48
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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 2-ethyl-3-hydroxyoctanenitrile?
The IUPAC name of 2-ethyl-3-hydroxyoctanenitrile (CID 79132261) is 2-ethyl-3-hydroxyoctanenitrile.
What is the SMILES notation for 2-ethyl-3-hydroxyoctanenitrile?
The canonical SMILES for 2-ethyl-3-hydroxyoctanenitrile is CCCCCC(O)C(C#N)CC.
What is the InChIKey of 2-ethyl-3-hydroxyoctanenitrile?
The InChIKey is UAPXRLWWVIEQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO/c1-3-5-6-7-10(12)9(4-2)8-11/h9-10,12H,3-7H2,1-2H3.
What are the key properties of 2-ethyl-3-hydroxyoctanenitrile?
2-ethyl-3-hydroxyoctanenitrile has a molecular weight of 169.27 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-hydroxyoctanenitrile is sourced from PubChem (CID 79132261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).