2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane

C12H15IO2 — CID 121010488

IUPAC2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane
SMILESCC1OC(CCCI)(c2ccccc2)O1
InChIInChI=1S/C12H15IO2/c1-10-14-12(15-10,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyJRXHKMXJAXOECA-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.45
Rot. Bonds4

About 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane

2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane (PubChem CID 121010488) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane.

Molecular Properties

Compound Name2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane
PubChem CID121010488
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane
SMILESCC1OC(CCCI)(c2ccccc2)O1
InChIInChI=1S/C12H15IO2/c1-10-14-12(15-10,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3
InChIKeyJRXHKMXJAXOECA-UHFFFAOYSA-N
XLogP3.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane?
The IUPAC name of 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane (CID 121010488) is 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane.
What is the SMILES notation for 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane?
The canonical SMILES for 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane is CC1OC(CCCI)(c2ccccc2)O1.
What is the InChIKey of 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane?
The InChIKey is JRXHKMXJAXOECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-10-14-12(15-10,8-5-9-13)11-6-3-2-4-7-11/h2-4,6-7,10H,5,8-9H2,1H3.
What are the key properties of 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane?
2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane has a molecular weight of 318.15 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-iodopropyl)-4-methyl-2-phenyl-1,3-dioxetane is sourced from PubChem (CID 121010488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).