6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol

C25H43IO3 — CID 170104826

IUPAC6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol
SMILESCCC(CCCCc1c(O)cc(CCCCCC(C)(C)CC)c(O)c1O)C(C)I
InChIInChI=1S/C25H43IO3/c1-6-19(18(3)26)13-10-11-15-21-22(27)17-20(23(28)24(21)29)14-9-8-12-16-25(4,5)7-2/h17-19,27-29H,6-16H2,1-5H3
InChIKeyLCPKIDMTQGFFJF-UHFFFAOYSA-N
MW518.52 g/mol
LogP7.91
Rot. Bonds14

About 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol

6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol (PubChem CID 170104826) has the molecular formula C25H43IO3 and a molecular weight of 518.52 g/mol. Its IUPAC name is 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol.

Molecular Properties

Compound Name6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol
PubChem CID170104826
Molecular FormulaC25H43IO3
Molecular Weight518.52 g/mol
Exact Mass518.23
IUPAC Name6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol
SMILESCCC(CCCCc1c(O)cc(CCCCCC(C)(C)CC)c(O)c1O)C(C)I
InChIInChI=1S/C25H43IO3/c1-6-19(18(3)26)13-10-11-15-21-22(27)17-20(23(28)24(21)29)14-9-8-12-16-25(4,5)7-2/h17-19,27-29H,6-16H2,1-5H3
InChIKeyLCPKIDMTQGFFJF-UHFFFAOYSA-N
XLogP7.91
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.52
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(7,7-dimethylnonyl)-5-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,3-triol
CID 170106499
2-(6,6-dimethyloctyl)-5-(6-iodo-6-methylheptyl)benzene-1,4-diol
CID 170104814
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
4-(5,5-dimethylhexyl)-2-(6,6-dimethyloctyl)phenol
CID 170105299
2-(5,5-dimethylheptyl)-3-(5,5-dimethylhexyl)benzene-1,4-diol
CID 170106028
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
6-[4-(1-methylcyclopropyl)butyl]-3-[6-(1-methylcyclopropyl)hexyl]benzene-1,2,4-triol
CID 170103607
2-(6,6-dimethyloctyl)-6-[4-(1-methylcyclopropyl)butyl]benzene-1,4-diol
CID 170105655

Frequently Asked Questions

What is the IUPAC name of 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol?
The IUPAC name of 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol (CID 170104826) is 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol.
What is the SMILES notation for 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol?
The canonical SMILES for 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol is CCC(CCCCc1c(O)cc(CCCCCC(C)(C)CC)c(O)c1O)C(C)I.
What is the InChIKey of 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol?
The InChIKey is LCPKIDMTQGFFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43IO3/c1-6-19(18(3)26)13-10-11-15-21-22(27)17-20(23(28)24(21)29)14-9-8-12-16-25(4,5)7-2/h17-19,27-29H,6-16H2,1-5H3.
What are the key properties of 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol?
6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol has a molecular weight of 518.52 g/mol, XLogP of 7.91, 14 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6,6-dimethyloctyl)-3-(5-ethyl-6-iodoheptyl)benzene-1,2,4-triol is sourced from PubChem (CID 170104826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).