3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile

C9H15NO — CID 89435724

IUPAC3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile
SMILESC=C(C#N)C(O)C(C)(C)CC
InChIInChI=1S/C9H15NO/c1-5-9(3,4)8(11)7(2)6-10/h8,11H,2,5H2,1,3-4H3
InChIKeyINZCCLJOOFZDRW-UHFFFAOYSA-N
MW153.22 g/mol
LogP1.86
Rot. Bonds3

About 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile

3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile (PubChem CID 89435724) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile
PubChem CID89435724
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile
SMILESC=C(C#N)C(O)C(C)(C)CC
InChIInChI=1S/C9H15NO/c1-5-9(3,4)8(11)7(2)6-10/h8,11H,2,5H2,1,3-4H3
InChIKeyINZCCLJOOFZDRW-UHFFFAOYSA-N
XLogP1.86
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.86
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-4,4-dimethyl-2-methylidenehexanenitrile?
The IUPAC name of 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile (CID 89435724) is 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile.
What is the SMILES notation for 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile?
The canonical SMILES for 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile is C=C(C#N)C(O)C(C)(C)CC.
What is the InChIKey of 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile?
The InChIKey is INZCCLJOOFZDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-5-9(3,4)8(11)7(2)6-10/h8,11H,2,5H2,1,3-4H3.
What are the key properties of 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile?
3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile has a molecular weight of 153.22 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethyl-2-methylidenehexanenitrile is sourced from PubChem (CID 89435724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).