(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile

C11H19NO — CID 134965547

IUPAC(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile
SMILESC/C(C#N)=C\C[C@@H](O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-9(8-12)5-6-10(13)7-11(2,3)4/h5,10,13H,6-7H2,1-4H3/b9-5+/t10-/m1/s1
InChIKeyKVIDMIQVECDOLN-NAZIUFLLSA-N
MW181.28 g/mol
LogP2.64
Rot. Bonds3

About (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile

(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile (PubChem CID 134965547) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile.

Molecular Properties

Compound Name(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile
PubChem CID134965547
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile
SMILESC/C(C#N)=C\C[C@@H](O)CC(C)(C)C
InChIInChI=1S/C11H19NO/c1-9(8-12)5-6-10(13)7-11(2,3)4/h5,10,13H,6-7H2,1-4H3/b9-5+/t10-/m1/s1
InChIKeyKVIDMIQVECDOLN-NAZIUFLLSA-N
XLogP2.64
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.64
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 (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile?
The IUPAC name of (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile (CID 134965547) is (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile.
What is the SMILES notation for (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile?
The canonical SMILES for (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile is C/C(C#N)=C\C[C@@H](O)CC(C)(C)C.
What is the InChIKey of (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile?
The InChIKey is KVIDMIQVECDOLN-NAZIUFLLSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(8-12)5-6-10(13)7-11(2,3)4/h5,10,13H,6-7H2,1-4H3/b9-5+/t10-/m1/s1.
What are the key properties of (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile?
(E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile has a molecular weight of 181.28 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-hydroxy-2,7,7-trimethyloct-2-enenitrile is sourced from PubChem (CID 134965547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).