4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile

C12H13NO — CID 88811466

IUPAC4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile
SMILESC=CC=CC(C=CC#N)=CC=CCO
InChIInChI=1S/C12H13NO/c1-2-3-7-12(9-6-10-13)8-4-5-11-14/h2-9,14H,1,11H2
InChIKeyJADGXABISKOFHV-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.28
Rot. Bonds5

About 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile

4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile (PubChem CID 88811466) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile.

Molecular Properties

Compound Name4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile
PubChem CID88811466
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile
SMILESC=CC=CC(C=CC#N)=CC=CCO
InChIInChI=1S/C12H13NO/c1-2-3-7-12(9-6-10-13)8-4-5-11-14/h2-9,14H,1,11H2
InChIKeyJADGXABISKOFHV-UHFFFAOYSA-N
XLogP2.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.28
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 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile?
The IUPAC name of 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile (CID 88811466) is 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile.
What is the SMILES notation for 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile?
The canonical SMILES for 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile is C=CC=CC(C=CC#N)=CC=CCO.
What is the InChIKey of 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile?
The InChIKey is JADGXABISKOFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-3-7-12(9-6-10-13)8-4-5-11-14/h2-9,14H,1,11H2.
What are the key properties of 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile?
4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile has a molecular weight of 187.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-buta-1,3-dienyl-8-hydroxyocta-2,4,6-trienenitrile is sourced from PubChem (CID 88811466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).