(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile

C7H7NO — CID 129143970

IUPAC(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C(O)=C\C(=C)C#N
InChIInChI=1S/C7H7NO/c1-3-7(9)4-6(2)5-8/h3-4,9H,1-2H2/b7-4+
InChIKeySVWRNQQUQSAMAC-QPJJXVBHSA-N
MW121.14 g/mol
LogP1.69
Rot. Bonds2

About (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile

(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile (PubChem CID 129143970) has the molecular formula C7H7NO and a molecular weight of 121.14 g/mol. Its IUPAC name is (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile.

Molecular Properties

Compound Name(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile
PubChem CID129143970
Molecular FormulaC7H7NO
Molecular Weight121.14 g/mol
Exact Mass121.05
IUPAC Name(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile
SMILESC=C/C(O)=C\C(=C)C#N
InChIInChI=1S/C7H7NO/c1-3-7(9)4-6(2)5-8/h3-4,9H,1-2H2/b7-4+
InChIKeySVWRNQQUQSAMAC-QPJJXVBHSA-N
XLogP1.69
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 51.69
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 (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The IUPAC name of (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile (CID 129143970) is (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile.
What is the SMILES notation for (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The canonical SMILES for (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile is C=C/C(O)=C\C(=C)C#N.
What is the InChIKey of (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile?
The InChIKey is SVWRNQQUQSAMAC-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H7NO/c1-3-7(9)4-6(2)5-8/h3-4,9H,1-2H2/b7-4+.
What are the key properties of (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile?
(3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile has a molecular weight of 121.14 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-hydroxy-2-methylidenehexa-3,5-dienenitrile is sourced from PubChem (CID 129143970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).