[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene

C13H15IO — CID 135085265

IUPAC[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
SMILESIC/C=C/COC/C=C/c1ccccc1
InChIInChI=1S/C13H15IO/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-9H,10-12H2/b5-4+,9-6+
InChIKeyLZYDOQYSMRXEBA-HSKKLARCSA-N
MW314.17 g/mol
LogP3.71
Rot. Bonds6

About [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene

[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene (PubChem CID 135085265) has the molecular formula C13H15IO and a molecular weight of 314.17 g/mol. Its IUPAC name is [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene.

Molecular Properties

Compound Name[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
PubChem CID135085265
Molecular FormulaC13H15IO
Molecular Weight314.17 g/mol
Exact Mass314.02
IUPAC Name[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene
SMILESIC/C=C/COC/C=C/c1ccccc1
InChIInChI=1S/C13H15IO/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-9H,10-12H2/b5-4+,9-6+
InChIKeyLZYDOQYSMRXEBA-HSKKLARCSA-N
XLogP3.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene?
The IUPAC name of [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene (CID 135085265) is [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene.
What is the SMILES notation for [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene?
The canonical SMILES for [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene is IC/C=C/COC/C=C/c1ccccc1.
What is the InChIKey of [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene?
The InChIKey is LZYDOQYSMRXEBA-HSKKLARCSA-N. The full InChI is InChI=1S/C13H15IO/c14-10-4-5-11-15-12-6-9-13-7-2-1-3-8-13/h1-9H,10-12H2/b5-4+,9-6+.
What are the key properties of [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene?
[(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene has a molecular weight of 314.17 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[(E)-4-iodobut-2-enoxy]prop-1-enyl]benzene is sourced from PubChem (CID 135085265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).