tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate

C15H19IO4 — CID 67318979

IUPACtert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)OC(C)(C)C)c(C)cc1I
InChIInChI=1S/C15H19IO4/c1-9-6-13(16)11(8-19-10(2)17)7-12(9)14(18)20-15(3,4)5/h6-7H,8H2,1-5H3
InChIKeyUWHFTEXJAGPULX-UHFFFAOYSA-N
MW390.22 g/mol
LogP3.62
Rot. Bonds3

About tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate

tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate (PubChem CID 67318979) has the molecular formula C15H19IO4 and a molecular weight of 390.22 g/mol. Its IUPAC name is tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate
PubChem CID67318979
Molecular FormulaC15H19IO4
Molecular Weight390.22 g/mol
Exact Mass390.03
IUPAC Nametert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)OC(C)(C)C)c(C)cc1I
InChIInChI=1S/C15H19IO4/c1-9-6-13(16)11(8-19-10(2)17)7-12(9)14(18)20-15(3,4)5/h6-7H,8H2,1-5H3
InChIKeyUWHFTEXJAGPULX-UHFFFAOYSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate?
The IUPAC name of tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate (CID 67318979) is tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate.
What is the SMILES notation for tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate?
The canonical SMILES for tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate is CC(=O)OCc1cc(C(=O)OC(C)(C)C)c(C)cc1I.
What is the InChIKey of tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate?
The InChIKey is UWHFTEXJAGPULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO4/c1-9-6-13(16)11(8-19-10(2)17)7-12(9)14(18)20-15(3,4)5/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate?
tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate has a molecular weight of 390.22 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(acetyloxymethyl)-4-iodo-2-methylbenzoate is sourced from PubChem (CID 67318979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).