(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile

C7H9NO — CID 167184746

IUPAC(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
SMILESC/C(O)=C\C=C(/C)C#N
InChIInChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,9H,1-2H3/b6-3+,7-4+
InChIKeyYRWOSSAACMWRIF-XOKGJFMYSA-N
MW123.16 g/mol
LogP1.92
Rot. Bonds1

About (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile

(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile (PubChem CID 167184746) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
PubChem CID167184746
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile
SMILESC/C(O)=C\C=C(/C)C#N
InChIInChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,9H,1-2H3/b6-3+,7-4+
InChIKeyYRWOSSAACMWRIF-XOKGJFMYSA-N
XLogP1.92
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile (CID 167184746) is (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile is C/C(O)=C\C=C(/C)C#N.
What is the InChIKey of (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile?
The InChIKey is YRWOSSAACMWRIF-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(5-8)3-4-7(2)9/h3-4,9H,1-2H3/b6-3+,7-4+.
What are the key properties of (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile?
(2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile has a molecular weight of 123.16 g/mol, XLogP of 1.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-hydroxy-2-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 167184746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).