1,4-diiodo-2,5-dioctoxybenzene

C22H36I2O2 — CID 11319253

IUPAC1,4-diiodo-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc(I)c(OCCCCCCCC)cc1I
InChIInChI=1S/C22H36I2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyCRJMVBFLAJFWTD-UHFFFAOYSA-N
MW586.34 g/mol
LogP8.37
Rot. Bonds16

About 1,4-diiodo-2,5-dioctoxybenzene

1,4-diiodo-2,5-dioctoxybenzene (PubChem CID 11319253) has the molecular formula C22H36I2O2 and a molecular weight of 586.34 g/mol. Its IUPAC name is 1,4-diiodo-2,5-dioctoxybenzene.

Molecular Properties

Compound Name1,4-diiodo-2,5-dioctoxybenzene
PubChem CID11319253
Molecular FormulaC22H36I2O2
Molecular Weight586.34 g/mol
Exact Mass586.08
IUPAC Name1,4-diiodo-2,5-dioctoxybenzene
SMILESCCCCCCCCOc1cc(I)c(OCCCCCCCC)cc1I
InChIInChI=1S/C22H36I2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3
InChIKeyCRJMVBFLAJFWTD-UHFFFAOYSA-N
XLogP8.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.34
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-diiodo-2,5-dioctoxybenzene?
The IUPAC name of 1,4-diiodo-2,5-dioctoxybenzene (CID 11319253) is 1,4-diiodo-2,5-dioctoxybenzene.
What is the SMILES notation for 1,4-diiodo-2,5-dioctoxybenzene?
The canonical SMILES for 1,4-diiodo-2,5-dioctoxybenzene is CCCCCCCCOc1cc(I)c(OCCCCCCCC)cc1I.
What is the InChIKey of 1,4-diiodo-2,5-dioctoxybenzene?
The InChIKey is CRJMVBFLAJFWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36I2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-18H,3-16H2,1-2H3.
What are the key properties of 1,4-diiodo-2,5-dioctoxybenzene?
1,4-diiodo-2,5-dioctoxybenzene has a molecular weight of 586.34 g/mol, XLogP of 8.37, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diiodo-2,5-dioctoxybenzene is sourced from PubChem (CID 11319253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).