1-(3-chloropropylperoxy)-4-ethenylbenzene

C11H13ClO2 — CID 20631980

IUPAC1-(3-chloropropylperoxy)-4-ethenylbenzene
SMILESC=Cc1ccc(OOCCCCl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-10-4-6-11(7-5-10)14-13-9-3-8-12/h2,4-7H,1,3,8-9H2
InChIKeyPABNSMLJSLNTDD-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.27
Rot. Bonds6

About 1-(3-chloropropylperoxy)-4-ethenylbenzene

1-(3-chloropropylperoxy)-4-ethenylbenzene (PubChem CID 20631980) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 1-(3-chloropropylperoxy)-4-ethenylbenzene.

Molecular Properties

Compound Name1-(3-chloropropylperoxy)-4-ethenylbenzene
PubChem CID20631980
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name1-(3-chloropropylperoxy)-4-ethenylbenzene
SMILESC=Cc1ccc(OOCCCCl)cc1
InChIInChI=1S/C11H13ClO2/c1-2-10-4-6-11(7-5-10)14-13-9-3-8-12/h2,4-7H,1,3,8-9H2
InChIKeyPABNSMLJSLNTDD-UHFFFAOYSA-N
XLogP3.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropylperoxy)-4-ethenylbenzene?
The IUPAC name of 1-(3-chloropropylperoxy)-4-ethenylbenzene (CID 20631980) is 1-(3-chloropropylperoxy)-4-ethenylbenzene.
What is the SMILES notation for 1-(3-chloropropylperoxy)-4-ethenylbenzene?
The canonical SMILES for 1-(3-chloropropylperoxy)-4-ethenylbenzene is C=Cc1ccc(OOCCCCl)cc1.
What is the InChIKey of 1-(3-chloropropylperoxy)-4-ethenylbenzene?
The InChIKey is PABNSMLJSLNTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-10-4-6-11(7-5-10)14-13-9-3-8-12/h2,4-7H,1,3,8-9H2.
What are the key properties of 1-(3-chloropropylperoxy)-4-ethenylbenzene?
1-(3-chloropropylperoxy)-4-ethenylbenzene has a molecular weight of 212.68 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropylperoxy)-4-ethenylbenzene is sourced from PubChem (CID 20631980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).