2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol

C24H41IO2 — CID 170104814

IUPAC2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
SMILESCCC(C)(C)CCCCCc1cc(O)c(CCCCCC(C)(C)I)cc1O
InChIInChI=1S/C24H41IO2/c1-6-23(2,3)15-11-7-9-13-19-17-22(27)20(18-21(19)26)14-10-8-12-16-24(4,5)25/h17-18,26-27H,6-16H2,1-5H3
InChIKeyYNBDMZHHFGWALW-UHFFFAOYSA-N
MW488.49 g/mol
LogP7.95
Rot. Bonds13

About 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol

2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol (PubChem CID 170104814) has the molecular formula C24H41IO2 and a molecular weight of 488.49 g/mol. Its IUPAC name is 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol.

Molecular Properties

Compound Name2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
PubChem CID170104814
Molecular FormulaC24H41IO2
Molecular Weight488.49 g/mol
Exact Mass488.22
IUPAC Name2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
SMILESCCC(C)(C)CCCCCc1cc(O)c(CCCCCC(C)(C)I)cc1O
InChIInChI=1S/C24H41IO2/c1-6-23(2,3)15-11-7-9-13-19-17-22(27)20(18-21(19)26)14-10-8-12-16-24(4,5)25/h17-18,26-27H,6-16H2,1-5H3
InChIKeyYNBDMZHHFGWALW-UHFFFAOYSA-N
XLogP7.95
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-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

4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
4-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,2,3-triol
CID 170105179
3-(5,5-dimethylhexyl)-5-(7,7-dimethylnonyl)benzene-1,2-diol
CID 170105433
3-(5,5-dimethylhexyl)-5-(6,6-dimethyloctyl)benzene-1,2-diol
CID 170105324
2-(5,5-dimethylheptyl)-6-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170105163
1-(4,4-dimethylhexyl)-3-(4-iodo-4-methylpentyl)-2,4,5-trimethylbenzene
CID 170105041
4-(4,4-dimethylhexyl)-1-(4-iodo-4-methylpentyl)-2-methylbenzene
CID 170104718
6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol
CID 170104826
4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
5-(4,4-dimethylhexyl)-2-(4-iodo-4-methylpentyl)-1,3-dimethylbenzene
CID 170104730
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181

Frequently Asked Questions

What is the IUPAC name of 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol?
The IUPAC name of 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol (CID 170104814) is 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol.
What is the SMILES notation for 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol?
The canonical SMILES for 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol is CCC(C)(C)CCCCCc1cc(O)c(CCCCCC(C)(C)I)cc1O.
What is the InChIKey of 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol?
The InChIKey is YNBDMZHHFGWALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41IO2/c1-6-23(2,3)15-11-7-9-13-19-17-22(27)20(18-21(19)26)14-10-8-12-16-24(4,5)25/h17-18,26-27H,6-16H2,1-5H3.
What are the key properties of 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol?
2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol has a molecular weight of 488.49 g/mol, XLogP of 7.95, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol is sourced from PubChem (CID 170104814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).