1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene

C13H15IO — CID 100975513

IUPAC1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene
SMILESC=CC(OC/C=C/C)c1ccccc1I
InChIInChI=1S/C13H15IO/c1-3-5-10-15-13(4-2)11-8-6-7-9-12(11)14/h3-9,13H,2,10H2,1H3/b5-3+
InChIKeyMVBBXXHVPYGQGY-HWKANZROSA-N
MW314.17 g/mol
LogP4.11
Rot. Bonds5

About 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene

1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene (PubChem CID 100975513) has the molecular formula C13H15IO and a molecular weight of 314.17 g/mol. Its IUPAC name is 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene.

Molecular Properties

Compound Name1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene
PubChem CID100975513
Molecular FormulaC13H15IO
Molecular Weight314.17 g/mol
Exact Mass314.02
IUPAC Name1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene
SMILESC=CC(OC/C=C/C)c1ccccc1I
InChIInChI=1S/C13H15IO/c1-3-5-10-15-13(4-2)11-8-6-7-9-12(11)14/h3-9,13H,2,10H2,1H3/b5-3+
InChIKeyMVBBXXHVPYGQGY-HWKANZROSA-N
XLogP4.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene?
The IUPAC name of 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene (CID 100975513) is 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene.
What is the SMILES notation for 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene?
The canonical SMILES for 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene is C=CC(OC/C=C/C)c1ccccc1I.
What is the InChIKey of 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene?
The InChIKey is MVBBXXHVPYGQGY-HWKANZROSA-N. The full InChI is InChI=1S/C13H15IO/c1-3-5-10-15-13(4-2)11-8-6-7-9-12(11)14/h3-9,13H,2,10H2,1H3/b5-3+.
What are the key properties of 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene?
1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene has a molecular weight of 314.17 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-but-2-enoxy]prop-2-enyl]-2-iodobenzene is sourced from PubChem (CID 100975513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).