(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate

C12H15IO3 — CID 87177872

IUPAC(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
SMILESCC(=O)Oc1ccc(O)c(C(C)(C)C)c1I
InChIInChI=1S/C12H15IO3/c1-7(14)16-9-6-5-8(15)10(11(9)13)12(2,3)4/h5-6,15H,1-4H3
InChIKeySTMLQAFNPAEEBJ-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.22
Rot. Bonds1

About (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate

(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate (PubChem CID 87177872) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate.

Molecular Properties

Compound Name(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
PubChem CID87177872
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Name(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate
SMILESCC(=O)Oc1ccc(O)c(C(C)(C)C)c1I
InChIInChI=1S/C12H15IO3/c1-7(14)16-9-6-5-8(15)10(11(9)13)12(2,3)4/h5-6,15H,1-4H3
InChIKeySTMLQAFNPAEEBJ-UHFFFAOYSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate?
The IUPAC name of (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate (CID 87177872) is (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate.
What is the SMILES notation for (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate?
The canonical SMILES for (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate is CC(=O)Oc1ccc(O)c(C(C)(C)C)c1I.
What is the InChIKey of (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate?
The InChIKey is STMLQAFNPAEEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-7(14)16-9-6-5-8(15)10(11(9)13)12(2,3)4/h5-6,15H,1-4H3.
What are the key properties of (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate?
(3-tert-butyl-4-hydroxy-2-iodophenyl) acetate has a molecular weight of 334.15 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butyl-4-hydroxy-2-iodophenyl) acetate is sourced from PubChem (CID 87177872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).