2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane

C13H22I2O2 — CID 101499787

IUPAC2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane
SMILESC/C(=C\CCCC(I)I)COC1CCCCO1
InChIInChI=1S/C13H22I2O2/c1-11(6-2-3-7-12(14)15)10-17-13-8-4-5-9-16-13/h6,12-13H,2-5,7-10H2,1H3/b11-6+
InChIKeyIVWOCMWBDJAENA-IZZDOVSWSA-N
MW464.13 g/mol
LogP4.84
Rot. Bonds7

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

2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane (PubChem CID 101499787) has the molecular formula C13H22I2O2 and a molecular weight of 464.13 g/mol. Its IUPAC name is 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane
PubChem CID101499787
Molecular FormulaC13H22I2O2
Molecular Weight464.13 g/mol
Exact Mass463.97
IUPAC Name2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane
SMILESC/C(=C\CCCC(I)I)COC1CCCCO1
InChIInChI=1S/C13H22I2O2/c1-11(6-2-3-7-12(14)15)10-17-13-8-4-5-9-16-13/h6,12-13H,2-5,7-10H2,1H3/b11-6+
InChIKeyIVWOCMWBDJAENA-IZZDOVSWSA-N
XLogP4.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.13
LogP ≤ 54.84
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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane?
The IUPAC name of 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane (CID 101499787) is 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane.
What is the SMILES notation for 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane?
The canonical SMILES for 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane is C/C(=C\CCCC(I)I)COC1CCCCO1.
What is the InChIKey of 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane?
The InChIKey is IVWOCMWBDJAENA-IZZDOVSWSA-N. The full InChI is InChI=1S/C13H22I2O2/c1-11(6-2-3-7-12(14)15)10-17-13-8-4-5-9-16-13/h6,12-13H,2-5,7-10H2,1H3/b11-6+.
What are the key properties of 2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane?
2-[(E)-7,7-diiodo-2-methylhept-2-enoxy]oxane has a molecular weight of 464.13 g/mol, XLogP of 4.84, 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-diiodo-2-methylhept-2-enoxy]oxane is sourced from PubChem (CID 101499787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).