1,3-didecoxy-2,5-diiodobenzene

C26H44I2O2 — CID 67449297

IUPAC1,3-didecoxy-2,5-diiodobenzene
SMILESCCCCCCCCCCOc1cc(I)cc(OCCCCCCCCCC)c1I
InChIInChI=1S/C26H44I2O2/c1-3-5-7-9-11-13-15-17-19-29-24-21-23(27)22-25(26(24)28)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyADEVYVIIQUEJKW-UHFFFAOYSA-N
MW642.44 g/mol
LogP9.93
Rot. Bonds20

About 1,3-didecoxy-2,5-diiodobenzene

1,3-didecoxy-2,5-diiodobenzene (PubChem CID 67449297) has the molecular formula C26H44I2O2 and a molecular weight of 642.44 g/mol. Its IUPAC name is 1,3-didecoxy-2,5-diiodobenzene.

Molecular Properties

Compound Name1,3-didecoxy-2,5-diiodobenzene
PubChem CID67449297
Molecular FormulaC26H44I2O2
Molecular Weight642.44 g/mol
Exact Mass642.14
IUPAC Name1,3-didecoxy-2,5-diiodobenzene
SMILESCCCCCCCCCCOc1cc(I)cc(OCCCCCCCCCC)c1I
InChIInChI=1S/C26H44I2O2/c1-3-5-7-9-11-13-15-17-19-29-24-21-23(27)22-25(26(24)28)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3
InChIKeyADEVYVIIQUEJKW-UHFFFAOYSA-N
XLogP9.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.44
LogP ≤ 59.93
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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Related Compounds

1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-dodecoxy-1,3,5-triiodobenzene
CID 139999122
2-hexoxy-1,3,5-triiodobenzene
CID 18999254
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
1-decoxy-2,5-diiodo-4-methylbenzene
CID 70847415
1,4,5,8-tetrahexoxyanthracene
CID 101142141
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1-heptoxy-2-iodobenzene
CID 63530624

Frequently Asked Questions

What is the IUPAC name of 1,3-didecoxy-2,5-diiodobenzene?
The IUPAC name of 1,3-didecoxy-2,5-diiodobenzene (CID 67449297) is 1,3-didecoxy-2,5-diiodobenzene.
What is the SMILES notation for 1,3-didecoxy-2,5-diiodobenzene?
The canonical SMILES for 1,3-didecoxy-2,5-diiodobenzene is CCCCCCCCCCOc1cc(I)cc(OCCCCCCCCCC)c1I.
What is the InChIKey of 1,3-didecoxy-2,5-diiodobenzene?
The InChIKey is ADEVYVIIQUEJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44I2O2/c1-3-5-7-9-11-13-15-17-19-29-24-21-23(27)22-25(26(24)28)30-20-18-16-14-12-10-8-6-4-2/h21-22H,3-20H2,1-2H3.
What are the key properties of 1,3-didecoxy-2,5-diiodobenzene?
1,3-didecoxy-2,5-diiodobenzene has a molecular weight of 642.44 g/mol, XLogP of 9.93, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecoxy-2,5-diiodobenzene is sourced from PubChem (CID 67449297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).