2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane

C26H41IO2Se — CID 11456100

IUPAC2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane
SMILESCC(C)c1cc(C(C)C)c([Se]/C(I)=C\CCCCOC2CCCCO2)c(C(C)C)c1
InChIInChI=1S/C26H41IO2Se/c1-18(2)21-16-22(19(3)4)26(23(17-21)20(5)6)30-24(27)12-8-7-10-14-28-25-13-9-11-15-29-25/h12,16-20,25H,7-11,13-15H2,1-6H3/b24-12-
InChIKeyZRZKFADSCGPXQD-MSXFZWOLSA-N
MW591.48 g/mol
LogP7.38
Rot. Bonds11

About 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane

2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane (PubChem CID 11456100) has the molecular formula C26H41IO2Se and a molecular weight of 591.48 g/mol. Its IUPAC name is 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane.

Molecular Properties

Compound Name2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane
PubChem CID11456100
Molecular FormulaC26H41IO2Se
Molecular Weight591.48 g/mol
Exact Mass592.13
IUPAC Name2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane
SMILESCC(C)c1cc(C(C)C)c([Se]/C(I)=C\CCCCOC2CCCCO2)c(C(C)C)c1
InChIInChI=1S/C26H41IO2Se/c1-18(2)21-16-22(19(3)4)26(23(17-21)20(5)6)30-24(27)12-8-7-10-14-28-25-13-9-11-15-29-25/h12,16-20,25H,7-11,13-15H2,1-6H3/b24-12-
InChIKeyZRZKFADSCGPXQD-MSXFZWOLSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.48
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-3-[2,4,6-tri(propan-2-yl)phenyl]prop-1-enoxy]oxane
CID 11221645
2-(6-methylheptoxy)oxane
CID 139685112
2-[(E)-7-iodo-2-methylhept-2-enoxy]oxane
CID 10958679
2-[(E)-8,8-diiodo-2-methyloct-2-enoxy]oxane
CID 101499788
2-[(E)-11-iodoundec-10-enoxy]oxane
CID 11280429
2-methyl-6-(oxan-2-yloxy)hexan-2-ol
CID 10727469
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
(5Z,14Z)-19-(oxan-2-yloxy)nonadeca-5,14-dien-1-ol
CID 153316547
(2S)-2-[(5Z,9Z)-trideca-5,9-dienoxy]oxane
CID 125486039
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-(4,4-dimethylpentoxy)oxane
CID 59628221
2-[4-(4-methylphenyl)pentoxy]oxane
CID 13212687

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane?
The IUPAC name of 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane (CID 11456100) is 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane.
What is the SMILES notation for 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane?
The canonical SMILES for 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane is CC(C)c1cc(C(C)C)c([Se]/C(I)=C\CCCCOC2CCCCO2)c(C(C)C)c1.
What is the InChIKey of 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane?
The InChIKey is ZRZKFADSCGPXQD-MSXFZWOLSA-N. The full InChI is InChI=1S/C26H41IO2Se/c1-18(2)21-16-22(19(3)4)26(23(17-21)20(5)6)30-24(27)12-8-7-10-14-28-25-13-9-11-15-29-25/h12,16-20,25H,7-11,13-15H2,1-6H3/b24-12-.
What are the key properties of 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane?
2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane has a molecular weight of 591.48 g/mol, XLogP of 7.38, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-6-iodo-6-[2,4,6-tri(propan-2-yl)phenyl]selanylhex-5-enoxy]oxane is sourced from PubChem (CID 11456100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).