[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene

C20H22O — CID 87886241

IUPAC[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
SMILESCCCCO/C(=C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O/c1-2-3-17-21-20(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-16H,2-3,17H2,1H3/b13-10+,20-16+
InChIKeyNKNPRNPYWLXOPK-LKCPLBJASA-N
MW278.40 g/mol
LogP5.56
Rot. Bonds7

About [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene

[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene (PubChem CID 87886241) has the molecular formula C20H22O and a molecular weight of 278.40 g/mol. Its IUPAC name is [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene.

Molecular Properties

Compound Name[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
PubChem CID87886241
Molecular FormulaC20H22O
Molecular Weight278.40 g/mol
Exact Mass278.17
IUPAC Name[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene
SMILESCCCCO/C(=C/C=C/c1ccccc1)c1ccccc1
InChIInChI=1S/C20H22O/c1-2-3-17-21-20(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-16H,2-3,17H2,1H3/b13-10+,20-16+
InChIKeyNKNPRNPYWLXOPK-LKCPLBJASA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene?
The IUPAC name of [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene (CID 87886241) is [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene.
What is the SMILES notation for [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene?
The canonical SMILES for [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene is CCCCO/C(=C/C=C/c1ccccc1)c1ccccc1.
What is the InChIKey of [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene?
The InChIKey is NKNPRNPYWLXOPK-LKCPLBJASA-N. The full InChI is InChI=1S/C20H22O/c1-2-3-17-21-20(19-14-8-5-9-15-19)16-10-13-18-11-6-4-7-12-18/h4-16H,2-3,17H2,1H3/b13-10+,20-16+.
What are the key properties of [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene?
[(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene has a molecular weight of 278.40 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3E)-1-butoxy-4-phenylbuta-1,3-dienyl]benzene is sourced from PubChem (CID 87886241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).