6-hydroxyhex-4-enenitrile

C6H9NO — CID 76639850

IUPAC6-hydroxyhex-4-enenitrile
SMILESN#CCCC=CCO
InChIInChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h2,4,8H,1,3,6H2
InChIKeyOPVRIDGAFQBRFB-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds3

About 6-hydroxyhex-4-enenitrile

6-hydroxyhex-4-enenitrile (PubChem CID 76639850) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 6-hydroxyhex-4-enenitrile.

Molecular Properties

Compound Name6-hydroxyhex-4-enenitrile
PubChem CID76639850
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name6-hydroxyhex-4-enenitrile
SMILESN#CCCC=CCO
InChIInChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h2,4,8H,1,3,6H2
InChIKeyOPVRIDGAFQBRFB-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhex-4-enenitrile?
The IUPAC name of 6-hydroxyhex-4-enenitrile (CID 76639850) is 6-hydroxyhex-4-enenitrile.
What is the SMILES notation for 6-hydroxyhex-4-enenitrile?
The canonical SMILES for 6-hydroxyhex-4-enenitrile is N#CCCC=CCO.
What is the InChIKey of 6-hydroxyhex-4-enenitrile?
The InChIKey is OPVRIDGAFQBRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c7-5-3-1-2-4-6-8/h2,4,8H,1,3,6H2.
What are the key properties of 6-hydroxyhex-4-enenitrile?
6-hydroxyhex-4-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhex-4-enenitrile is sourced from PubChem (CID 76639850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).