5-hydroxy-4-methylpent-3-enenitrile

C6H9NO — CID 53426742

IUPAC5-hydroxy-4-methylpent-3-enenitrile
SMILESCC(=CCC#N)CO
InChIInChI=1S/C6H9NO/c1-6(5-8)3-2-4-7/h3,8H,2,5H2,1H3
InChIKeyGEGSRTVGPPRGQU-UHFFFAOYSA-N
MW111.14 g/mol
LogP0.84
Rot. Bonds2

About 5-hydroxy-4-methylpent-3-enenitrile

5-hydroxy-4-methylpent-3-enenitrile (PubChem CID 53426742) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 5-hydroxy-4-methylpent-3-enenitrile.

Molecular Properties

Compound Name5-hydroxy-4-methylpent-3-enenitrile
PubChem CID53426742
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name5-hydroxy-4-methylpent-3-enenitrile
SMILESCC(=CCC#N)CO
InChIInChI=1S/C6H9NO/c1-6(5-8)3-2-4-7/h3,8H,2,5H2,1H3
InChIKeyGEGSRTVGPPRGQU-UHFFFAOYSA-N
XLogP0.84
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-methylpent-3-enenitrile?
The IUPAC name of 5-hydroxy-4-methylpent-3-enenitrile (CID 53426742) is 5-hydroxy-4-methylpent-3-enenitrile.
What is the SMILES notation for 5-hydroxy-4-methylpent-3-enenitrile?
The canonical SMILES for 5-hydroxy-4-methylpent-3-enenitrile is CC(=CCC#N)CO.
What is the InChIKey of 5-hydroxy-4-methylpent-3-enenitrile?
The InChIKey is GEGSRTVGPPRGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-6(5-8)3-2-4-7/h3,8H,2,5H2,1H3.
What are the key properties of 5-hydroxy-4-methylpent-3-enenitrile?
5-hydroxy-4-methylpent-3-enenitrile has a molecular weight of 111.14 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-methylpent-3-enenitrile is sourced from PubChem (CID 53426742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).