2-[(E)-7,7-diiodohept-2-enoxy]oxane

C12H20I2O2 — CID 45278178

IUPAC2-[(E)-7,7-diiodohept-2-enoxy]oxane
SMILESIC(I)CCC/C=C/COC1CCCCO1
InChIInChI=1S/C12H20I2O2/c13-11(14)7-3-1-2-5-9-15-12-8-4-6-10-16-12/h2,5,11-12H,1,3-4,6-10H2/b5-2+
InChIKeyCMUWIYPTZCLEID-GORDUTHDSA-N
MW450.10 g/mol
LogP4.45
Rot. Bonds7

About 2-[(E)-7,7-diiodohept-2-enoxy]oxane

2-[(E)-7,7-diiodohept-2-enoxy]oxane (PubChem CID 45278178) has the molecular formula C12H20I2O2 and a molecular weight of 450.10 g/mol. Its IUPAC name is 2-[(E)-7,7-diiodohept-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-7,7-diiodohept-2-enoxy]oxane
PubChem CID45278178
Molecular FormulaC12H20I2O2
Molecular Weight450.10 g/mol
Exact Mass449.96
IUPAC Name2-[(E)-7,7-diiodohept-2-enoxy]oxane
SMILESIC(I)CCC/C=C/COC1CCCCO1
InChIInChI=1S/C12H20I2O2/c13-11(14)7-3-1-2-5-9-15-12-8-4-6-10-16-12/h2,5,11-12H,1,3-4,6-10H2/b5-2+
InChIKeyCMUWIYPTZCLEID-GORDUTHDSA-N
XLogP4.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.10
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Related Compounds

2-[(E)-4-(oxan-2-yloxy)but-2-enoxy]oxane
CID 14103518
2-[(E)-hept-2-enoxy]oxane
CID 12861157
2-[(E)-5-iodopent-2-enoxy]oxane
CID 12871483
2-(8-chlorooct-2-enoxy)oxane
CID 71417540
(2R)-2-[(E)-5-bromopent-2-enoxy]oxane
CID 125476035
2-[(2E,4E)-6-(oxan-2-yloxy)hexa-2,4-dienoxy]oxane
CID 14026777
2-[(E)-hept-2-en-6-ynoxy]oxane
CID 14728076
(Z)-9-(oxan-2-yloxy)non-7-enoic acid
CID 71310420
(E)-2,12-bis(oxan-2-yloxy)dodec-10-en-6-one
CID 102126737
2-[(E)-8,8-diiodo-2-methyloct-2-enoxy]oxane
CID 101499788
(E)-7-(oxan-2-yloxy)hept-5-en-2-one
CID 10632332
2-[(E)-5-iodopent-4-enoxy]oxane
CID 11140994

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7,7-diiodohept-2-enoxy]oxane?
The IUPAC name of 2-[(E)-7,7-diiodohept-2-enoxy]oxane (CID 45278178) is 2-[(E)-7,7-diiodohept-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-7,7-diiodohept-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-7,7-diiodohept-2-enoxy]oxane is IC(I)CCC/C=C/COC1CCCCO1.
What is the InChIKey of 2-[(E)-7,7-diiodohept-2-enoxy]oxane?
The InChIKey is CMUWIYPTZCLEID-GORDUTHDSA-N. The full InChI is InChI=1S/C12H20I2O2/c13-11(14)7-3-1-2-5-9-15-12-8-4-6-10-16-12/h2,5,11-12H,1,3-4,6-10H2/b5-2+.
What are the key properties of 2-[(E)-7,7-diiodohept-2-enoxy]oxane?
2-[(E)-7,7-diiodohept-2-enoxy]oxane has a molecular weight of 450.10 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-7,7-diiodohept-2-enoxy]oxane is sourced from PubChem (CID 45278178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).