[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate

C11H13IO4 — CID 2785422

IUPAC[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C11H13IO4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7H,1-3H3
InChIKeyHHJIDOMMYDNFCA-UHFFFAOYSA-N
MW336.13 g/mol
LogP2.63
Rot. Bonds3

About [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate

[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate (PubChem CID 2785422) has the molecular formula C11H13IO4 and a molecular weight of 336.13 g/mol. Its IUPAC name is [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate
PubChem CID2785422
Molecular FormulaC11H13IO4
Molecular Weight336.13 g/mol
Exact Mass335.99
IUPAC Name[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C11H13IO4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7H,1-3H3
InChIKeyHHJIDOMMYDNFCA-UHFFFAOYSA-N
XLogP2.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate?
The IUPAC name of [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate (CID 2785422) is [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1ccc(C)cc1.
What is the InChIKey of [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate?
The InChIKey is HHJIDOMMYDNFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO4/c1-8-4-6-11(7-5-8)12(15-9(2)13)16-10(3)14/h4-7H,1-3H3.
What are the key properties of [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate?
[acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate has a molecular weight of 336.13 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-(4-methylphenyl)-lambda3-iodanyl] acetate is sourced from PubChem (CID 2785422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).