3-hydroxy-4-methyl-2-methylidenepentanenitrile

C7H11NO — CID 11240480

IUPAC3-hydroxy-4-methyl-2-methylidenepentanenitrile
SMILESC=C(C#N)C(O)C(C)C
InChIInChI=1S/C7H11NO/c1-5(2)7(9)6(3)4-8/h5,7,9H,3H2,1-2H3
InChIKeyYYMLUQVUARAJKK-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.08
Rot. Bonds2

About 3-hydroxy-4-methyl-2-methylidenepentanenitrile

3-hydroxy-4-methyl-2-methylidenepentanenitrile (PubChem CID 11240480) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 3-hydroxy-4-methyl-2-methylidenepentanenitrile.

Molecular Properties

Compound Name3-hydroxy-4-methyl-2-methylidenepentanenitrile
PubChem CID11240480
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name3-hydroxy-4-methyl-2-methylidenepentanenitrile
SMILESC=C(C#N)C(O)C(C)C
InChIInChI=1S/C7H11NO/c1-5(2)7(9)6(3)4-8/h5,7,9H,3H2,1-2H3
InChIKeyYYMLUQVUARAJKK-UHFFFAOYSA-N
XLogP1.08
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methyl-2-methylidenepentanenitrile?
The IUPAC name of 3-hydroxy-4-methyl-2-methylidenepentanenitrile (CID 11240480) is 3-hydroxy-4-methyl-2-methylidenepentanenitrile.
What is the SMILES notation for 3-hydroxy-4-methyl-2-methylidenepentanenitrile?
The canonical SMILES for 3-hydroxy-4-methyl-2-methylidenepentanenitrile is C=C(C#N)C(O)C(C)C.
What is the InChIKey of 3-hydroxy-4-methyl-2-methylidenepentanenitrile?
The InChIKey is YYMLUQVUARAJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-5(2)7(9)6(3)4-8/h5,7,9H,3H2,1-2H3.
What are the key properties of 3-hydroxy-4-methyl-2-methylidenepentanenitrile?
3-hydroxy-4-methyl-2-methylidenepentanenitrile has a molecular weight of 125.17 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methyl-2-methylidenepentanenitrile is sourced from PubChem (CID 11240480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).