(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile

C10H11NO — CID 155718526

IUPAC(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C=C(/C=C)CO
InChIInChI=1S/C10H11NO/c1-3-5-10(7-11)6-9(4-2)8-12/h3-6,12H,1-2,8H2/b9-6+,10-5+
InChIKeyJRAPLQVWDNYZBB-TXFIJWAUSA-N
MW161.20 g/mol
LogP1.73
Rot. Bonds4

About (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile

(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile (PubChem CID 155718526) has the molecular formula C10H11NO and a molecular weight of 161.20 g/mol. Its IUPAC name is (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
PubChem CID155718526
Molecular FormulaC10H11NO
Molecular Weight161.20 g/mol
Exact Mass161.08
IUPAC Name(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile
SMILESC=C/C=C(C#N)\C=C(/C=C)CO
InChIInChI=1S/C10H11NO/c1-3-5-10(7-11)6-9(4-2)8-12/h3-6,12H,1-2,8H2/b9-6+,10-5+
InChIKeyJRAPLQVWDNYZBB-TXFIJWAUSA-N
XLogP1.73
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.20
LogP ≤ 51.73
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,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile (CID 155718526) is (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile is C=C/C=C(C#N)\C=C(/C=C)CO.
What is the InChIKey of (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
The InChIKey is JRAPLQVWDNYZBB-TXFIJWAUSA-N. The full InChI is InChI=1S/C10H11NO/c1-3-5-10(7-11)6-9(4-2)8-12/h3-6,12H,1-2,8H2/b9-6+,10-5+.
What are the key properties of (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile?
(2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile has a molecular weight of 161.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-4-(hydroxymethyl)-2-prop-2-enylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 155718526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).