5-hydroxy-2,4-dimethylheptanenitrile

C9H17NO — CID 13066783

IUPAC5-hydroxy-2,4-dimethylheptanenitrile
SMILESCCC(O)C(C)CC(C)C#N
InChIInChI=1S/C9H17NO/c1-4-9(11)8(3)5-7(2)6-10/h7-9,11H,4-5H2,1-3H3
InChIKeyZBJUNCRJUNAMOJ-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.94
Rot. Bonds4

About 5-hydroxy-2,4-dimethylheptanenitrile

5-hydroxy-2,4-dimethylheptanenitrile (PubChem CID 13066783) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 5-hydroxy-2,4-dimethylheptanenitrile.

Molecular Properties

Compound Name5-hydroxy-2,4-dimethylheptanenitrile
PubChem CID13066783
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name5-hydroxy-2,4-dimethylheptanenitrile
SMILESCCC(O)C(C)CC(C)C#N
InChIInChI=1S/C9H17NO/c1-4-9(11)8(3)5-7(2)6-10/h7-9,11H,4-5H2,1-3H3
InChIKeyZBJUNCRJUNAMOJ-UHFFFAOYSA-N
XLogP1.94
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,4-dimethylheptanenitrile?
The IUPAC name of 5-hydroxy-2,4-dimethylheptanenitrile (CID 13066783) is 5-hydroxy-2,4-dimethylheptanenitrile.
What is the SMILES notation for 5-hydroxy-2,4-dimethylheptanenitrile?
The canonical SMILES for 5-hydroxy-2,4-dimethylheptanenitrile is CCC(O)C(C)CC(C)C#N.
What is the InChIKey of 5-hydroxy-2,4-dimethylheptanenitrile?
The InChIKey is ZBJUNCRJUNAMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-9(11)8(3)5-7(2)6-10/h7-9,11H,4-5H2,1-3H3.
What are the key properties of 5-hydroxy-2,4-dimethylheptanenitrile?
5-hydroxy-2,4-dimethylheptanenitrile has a molecular weight of 155.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,4-dimethylheptanenitrile is sourced from PubChem (CID 13066783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).