3-(8,8-diiodooctyl)benzene-1,2-diol

C14H20I2O2 — CID 154435592

IUPAC3-(8,8-diiodooctyl)benzene-1,2-diol
SMILESOc1cccc(CCCCCCCC(I)I)c1O
InChIInChI=1S/C14H20I2O2/c15-13(16)10-5-3-1-2-4-7-11-8-6-9-12(17)14(11)18/h6,8-9,13,17-18H,1-5,7,10H2
InChIKeyHUIVVMDTNCYUHN-UHFFFAOYSA-N
MW474.12 g/mol
LogP5.18
Rot. Bonds8

About 3-(8,8-diiodooctyl)benzene-1,2-diol

3-(8,8-diiodooctyl)benzene-1,2-diol (PubChem CID 154435592) has the molecular formula C14H20I2O2 and a molecular weight of 474.12 g/mol. Its IUPAC name is 3-(8,8-diiodooctyl)benzene-1,2-diol.

Molecular Properties

Compound Name3-(8,8-diiodooctyl)benzene-1,2-diol
PubChem CID154435592
Molecular FormulaC14H20I2O2
Molecular Weight474.12 g/mol
Exact Mass473.96
IUPAC Name3-(8,8-diiodooctyl)benzene-1,2-diol
SMILESOc1cccc(CCCCCCCC(I)I)c1O
InChIInChI=1S/C14H20I2O2/c15-13(16)10-5-3-1-2-4-7-11-8-6-9-12(17)14(11)18/h6,8-9,13,17-18H,1-5,7,10H2
InChIKeyHUIVVMDTNCYUHN-UHFFFAOYSA-N
XLogP5.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.12
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(8,8-diiodooctyl)benzene-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(10,10-difluorodecyl)benzene-1,2-diol
CID 154435751
2,6-bis(6-methylheptyl)phenol
CID 14252215
3-(8,8-dipropoxyoctyl)benzene-1,2-diol
CID 154435636
3-(4-fluorobutyl)benzene-1,2-diol
CID 68899588
3-[8,8-di(nonoxy)octyl]benzene-1,2-diol
CID 154435642
3-[3-(methylamino)propyl]benzene-1,2-diol
CID 84732350
3-(3,3-dichloropropyl)benzene-1,2-diol
CID 154435171
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
3-(13-butoxytridecyl)benzene-1,2-diol
CID 154435829
3-(6-butoxyhexyl)benzene-1,2-diol
CID 154435441
3-(5-heptoxypentyl)benzene-1,2-diol
CID 154435375
3-(13-heptoxytridecyl)benzene-1,2-diol
CID 154435835

Frequently Asked Questions

What is the IUPAC name of 3-(8,8-diiodooctyl)benzene-1,2-diol?
The IUPAC name of 3-(8,8-diiodooctyl)benzene-1,2-diol (CID 154435592) is 3-(8,8-diiodooctyl)benzene-1,2-diol.
What is the SMILES notation for 3-(8,8-diiodooctyl)benzene-1,2-diol?
The canonical SMILES for 3-(8,8-diiodooctyl)benzene-1,2-diol is Oc1cccc(CCCCCCCC(I)I)c1O.
What is the InChIKey of 3-(8,8-diiodooctyl)benzene-1,2-diol?
The InChIKey is HUIVVMDTNCYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20I2O2/c15-13(16)10-5-3-1-2-4-7-11-8-6-9-12(17)14(11)18/h6,8-9,13,17-18H,1-5,7,10H2.
What are the key properties of 3-(8,8-diiodooctyl)benzene-1,2-diol?
3-(8,8-diiodooctyl)benzene-1,2-diol has a molecular weight of 474.12 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8,8-diiodooctyl)benzene-1,2-diol is sourced from PubChem (CID 154435592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).