(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate

C13H17IO4 — CID 87860282

IUPAC(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate
SMILESCCc1c(O)c(OC(=O)O)c(I)c(CC)c1CC
InChIInChI=1S/C13H17IO4/c1-4-7-8(5-2)10(14)12(18-13(16)17)11(15)9(7)6-3/h15H,4-6H2,1-3H3,(H,16,17)
InChIKeyJBLKAQOYAVJBBZ-UHFFFAOYSA-N
MW364.18 g/mol
LogP3.74
Rot. Bonds4

About (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate

(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate (PubChem CID 87860282) has the molecular formula C13H17IO4 and a molecular weight of 364.18 g/mol. Its IUPAC name is (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate.

Molecular Properties

Compound Name(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate
PubChem CID87860282
Molecular FormulaC13H17IO4
Molecular Weight364.18 g/mol
Exact Mass364.02
IUPAC Name(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate
SMILESCCc1c(O)c(OC(=O)O)c(I)c(CC)c1CC
InChIInChI=1S/C13H17IO4/c1-4-7-8(5-2)10(14)12(18-13(16)17)11(15)9(7)6-3/h15H,4-6H2,1-3H3,(H,16,17)
InChIKeyJBLKAQOYAVJBBZ-UHFFFAOYSA-N
XLogP3.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.18
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate?
The IUPAC name of (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate (CID 87860282) is (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate.
What is the SMILES notation for (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate?
The canonical SMILES for (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate is CCc1c(O)c(OC(=O)O)c(I)c(CC)c1CC.
What is the InChIKey of (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate?
The InChIKey is JBLKAQOYAVJBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IO4/c1-4-7-8(5-2)10(14)12(18-13(16)17)11(15)9(7)6-3/h15H,4-6H2,1-3H3,(H,16,17).
What are the key properties of (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate?
(3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate has a molecular weight of 364.18 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-triethyl-2-hydroxy-6-iodophenyl) hydrogen carbonate is sourced from PubChem (CID 87860282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).