3-hydroxy-2,2,4-trimethylpent-4-enenitrile

C8H13NO — CID 54361824

IUPAC3-hydroxy-2,2,4-trimethylpent-4-enenitrile
SMILESC=C(C)C(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO/c1-6(2)7(10)8(3,4)5-9/h7,10H,1H2,2-4H3
InChIKeyUNASQDIIKOLPAV-UHFFFAOYSA-N
MW139.20 g/mol
LogP1.47
Rot. Bonds2

About 3-hydroxy-2,2,4-trimethylpent-4-enenitrile

3-hydroxy-2,2,4-trimethylpent-4-enenitrile (PubChem CID 54361824) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 3-hydroxy-2,2,4-trimethylpent-4-enenitrile.

Molecular Properties

Compound Name3-hydroxy-2,2,4-trimethylpent-4-enenitrile
PubChem CID54361824
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name3-hydroxy-2,2,4-trimethylpent-4-enenitrile
SMILESC=C(C)C(O)C(C)(C)C#N
InChIInChI=1S/C8H13NO/c1-6(2)7(10)8(3,4)5-9/h7,10H,1H2,2-4H3
InChIKeyUNASQDIIKOLPAV-UHFFFAOYSA-N
XLogP1.47
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.47
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 3-hydroxy-2,2,4-trimethylpent-4-enenitrile?
The IUPAC name of 3-hydroxy-2,2,4-trimethylpent-4-enenitrile (CID 54361824) is 3-hydroxy-2,2,4-trimethylpent-4-enenitrile.
What is the SMILES notation for 3-hydroxy-2,2,4-trimethylpent-4-enenitrile?
The canonical SMILES for 3-hydroxy-2,2,4-trimethylpent-4-enenitrile is C=C(C)C(O)C(C)(C)C#N.
What is the InChIKey of 3-hydroxy-2,2,4-trimethylpent-4-enenitrile?
The InChIKey is UNASQDIIKOLPAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-6(2)7(10)8(3,4)5-9/h7,10H,1H2,2-4H3.
What are the key properties of 3-hydroxy-2,2,4-trimethylpent-4-enenitrile?
3-hydroxy-2,2,4-trimethylpent-4-enenitrile has a molecular weight of 139.20 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,2,4-trimethylpent-4-enenitrile is sourced from PubChem (CID 54361824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).