1-decoxy-2,5-diiodo-4-methylbenzene

C17H26I2O — CID 70847415

IUPAC1-decoxy-2,5-diiodo-4-methylbenzene
SMILESCCCCCCCCCCOc1cc(I)c(C)cc1I
InChIInChI=1S/C17H26I2O/c1-3-4-5-6-7-8-9-10-11-20-17-13-15(18)14(2)12-16(17)19/h12-13H,3-11H2,1-2H3
InChIKeyOCYBNMIPPQOTEL-UHFFFAOYSA-N
MW500.20 g/mol
LogP6.72
Rot. Bonds10

About 1-decoxy-2,5-diiodo-4-methylbenzene

1-decoxy-2,5-diiodo-4-methylbenzene (PubChem CID 70847415) has the molecular formula C17H26I2O and a molecular weight of 500.20 g/mol. Its IUPAC name is 1-decoxy-2,5-diiodo-4-methylbenzene.

Molecular Properties

Compound Name1-decoxy-2,5-diiodo-4-methylbenzene
PubChem CID70847415
Molecular FormulaC17H26I2O
Molecular Weight500.20 g/mol
Exact Mass500.01
IUPAC Name1-decoxy-2,5-diiodo-4-methylbenzene
SMILESCCCCCCCCCCOc1cc(I)c(C)cc1I
InChIInChI=1S/C17H26I2O/c1-3-4-5-6-7-8-9-10-11-20-17-13-15(18)14(2)12-16(17)19/h12-13H,3-11H2,1-2H3
InChIKeyOCYBNMIPPQOTEL-UHFFFAOYSA-N
XLogP6.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.20
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
N-(2,5-diheptoxy-4-iodophenyl)acetamide
CID 139913826
3-hexoxy-4-iodoaniline
CID 139793985
1,4-didecoxybenzene;1,4-didecoxy-2-iodobenzene
CID 161204847
3-iodo-4-octoxyaniline
CID 66093383
1,3-didecoxy-2,5-diiodobenzene
CID 67449297
1,2-dibromo-4,5-didecoxybenzene
CID 71339465
1-heptoxy-2-iodobenzene
CID 63530624
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
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

Frequently Asked Questions

What is the IUPAC name of 1-decoxy-2,5-diiodo-4-methylbenzene?
The IUPAC name of 1-decoxy-2,5-diiodo-4-methylbenzene (CID 70847415) is 1-decoxy-2,5-diiodo-4-methylbenzene.
What is the SMILES notation for 1-decoxy-2,5-diiodo-4-methylbenzene?
The canonical SMILES for 1-decoxy-2,5-diiodo-4-methylbenzene is CCCCCCCCCCOc1cc(I)c(C)cc1I.
What is the InChIKey of 1-decoxy-2,5-diiodo-4-methylbenzene?
The InChIKey is OCYBNMIPPQOTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26I2O/c1-3-4-5-6-7-8-9-10-11-20-17-13-15(18)14(2)12-16(17)19/h12-13H,3-11H2,1-2H3.
What are the key properties of 1-decoxy-2,5-diiodo-4-methylbenzene?
1-decoxy-2,5-diiodo-4-methylbenzene has a molecular weight of 500.20 g/mol, XLogP of 6.72, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decoxy-2,5-diiodo-4-methylbenzene is sourced from PubChem (CID 70847415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).