(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile

C7H9NO — CID 89399523

IUPAC(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile
SMILESC=C(/C=C(\C)C#N)CO
InChIInChI=1S/C7H9NO/c1-6(4-8)3-7(2)5-9/h3,9H,2,5H2,1H3/b6-3+
InChIKeyWZTIIUHGGLYGDY-ZZXKWVIFSA-N
MW123.16 g/mol
LogP1.00
Rot. Bonds2

About (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile

(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile (PubChem CID 89399523) has the molecular formula C7H9NO and a molecular weight of 123.16 g/mol. Its IUPAC name is (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile
PubChem CID89399523
Molecular FormulaC7H9NO
Molecular Weight123.16 g/mol
Exact Mass123.07
IUPAC Name(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile
SMILESC=C(/C=C(\C)C#N)CO
InChIInChI=1S/C7H9NO/c1-6(4-8)3-7(2)5-9/h3,9H,2,5H2,1H3/b6-3+
InChIKeyWZTIIUHGGLYGDY-ZZXKWVIFSA-N
XLogP1.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile?
The IUPAC name of (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile (CID 89399523) is (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile?
The canonical SMILES for (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile is C=C(/C=C(\C)C#N)CO.
What is the InChIKey of (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile?
The InChIKey is WZTIIUHGGLYGDY-ZZXKWVIFSA-N. The full InChI is InChI=1S/C7H9NO/c1-6(4-8)3-7(2)5-9/h3,9H,2,5H2,1H3/b6-3+.
What are the key properties of (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile?
(2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile has a molecular weight of 123.16 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-(hydroxymethyl)-2-methylpenta-2,4-dienenitrile is sourced from PubChem (CID 89399523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).