1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene

C16H24I2O2 — CID 86032793

IUPAC1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene
SMILESCC(C)(C)COc1cc(I)c(OCC(C)(C)C)cc1I
InChIInChI=1S/C16H24I2O2/c1-15(2,3)9-19-13-7-12(18)14(8-11(13)17)20-10-16(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyKKJCNMMQCQULAP-UHFFFAOYSA-N
MW502.17 g/mol
LogP5.75
Rot. Bonds4

About 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene

1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene (PubChem CID 86032793) has the molecular formula C16H24I2O2 and a molecular weight of 502.17 g/mol. Its IUPAC name is 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene.

Molecular Properties

Compound Name1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene
PubChem CID86032793
Molecular FormulaC16H24I2O2
Molecular Weight502.17 g/mol
Exact Mass501.99
IUPAC Name1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene
SMILESCC(C)(C)COc1cc(I)c(OCC(C)(C)C)cc1I
InChIInChI=1S/C16H24I2O2/c1-15(2,3)9-19-13-7-12(18)14(8-11(13)17)20-10-16(4,5)6/h7-8H,9-10H2,1-6H3
InChIKeyKKJCNMMQCQULAP-UHFFFAOYSA-N
XLogP5.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.17
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene?
The IUPAC name of 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene (CID 86032793) is 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene.
What is the SMILES notation for 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene?
The canonical SMILES for 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene is CC(C)(C)COc1cc(I)c(OCC(C)(C)C)cc1I.
What is the InChIKey of 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene?
The InChIKey is KKJCNMMQCQULAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24I2O2/c1-15(2,3)9-19-13-7-12(18)14(8-11(13)17)20-10-16(4,5)6/h7-8H,9-10H2,1-6H3.
What are the key properties of 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene?
1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene has a molecular weight of 502.17 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,2-dimethylpropoxy)-2,5-diiodobenzene is sourced from PubChem (CID 86032793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).