1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane

C15H27IO2 — CID 23344522

IUPAC1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
SMILESCCCCC1(C(/C=C/I)OC(C)OCC)CCC1
InChIInChI=1S/C15H27IO2/c1-4-6-9-15(10-7-11-15)14(8-12-16)18-13(3)17-5-2/h8,12-14H,4-7,9-11H2,1-3H3/b12-8+
InChIKeyGNSPJGHILKERMF-XYOKQWHBSA-N
MW366.28 g/mol
LogP5.06
Rot. Bonds9

About 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane

1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane (PubChem CID 23344522) has the molecular formula C15H27IO2 and a molecular weight of 366.28 g/mol. Its IUPAC name is 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane.

Molecular Properties

Compound Name1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
PubChem CID23344522
Molecular FormulaC15H27IO2
Molecular Weight366.28 g/mol
Exact Mass366.11
IUPAC Name1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane
SMILESCCCCC1(C(/C=C/I)OC(C)OCC)CCC1
InChIInChI=1S/C15H27IO2/c1-4-6-9-15(10-7-11-15)14(8-12-16)18-13(3)17-5-2/h8,12-14H,4-7,9-11H2,1-3H3/b12-8+
InChIKeyGNSPJGHILKERMF-XYOKQWHBSA-N
XLogP5.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.28
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane?
The IUPAC name of 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane (CID 23344522) is 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane.
What is the SMILES notation for 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane?
The canonical SMILES for 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane is CCCCC1(C(/C=C/I)OC(C)OCC)CCC1.
What is the InChIKey of 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane?
The InChIKey is GNSPJGHILKERMF-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H27IO2/c1-4-6-9-15(10-7-11-15)14(8-12-16)18-13(3)17-5-2/h8,12-14H,4-7,9-11H2,1-3H3/b12-8+.
What are the key properties of 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane?
1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane has a molecular weight of 366.28 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(E)-1-(1-ethoxyethoxy)-3-iodoprop-2-enyl]cyclobutane is sourced from PubChem (CID 23344522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).