2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane

C13H17BrO2 — CID 20547861

IUPAC2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc(C2(CCCBr)OCCO2)cc1
InChIInChI=1S/C13H17BrO2/c1-11-3-5-12(6-4-11)13(7-2-8-14)15-9-10-16-13/h3-6H,2,7-10H2,1H3
InChIKeyAOAWMEHGGJTKOM-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane

2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane (PubChem CID 20547861) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane.

Molecular Properties

Compound Name2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
PubChem CID20547861
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane
SMILESCc1ccc(C2(CCCBr)OCCO2)cc1
InChIInChI=1S/C13H17BrO2/c1-11-3-5-12(6-4-11)13(7-2-8-14)15-9-10-16-13/h3-6H,2,7-10H2,1H3
InChIKeyAOAWMEHGGJTKOM-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane?
The IUPAC name of 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane (CID 20547861) is 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane.
What is the SMILES notation for 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane?
The canonical SMILES for 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane is Cc1ccc(C2(CCCBr)OCCO2)cc1.
What is the InChIKey of 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane?
The InChIKey is AOAWMEHGGJTKOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-11-3-5-12(6-4-11)13(7-2-8-14)15-9-10-16-13/h3-6H,2,7-10H2,1H3.
What are the key properties of 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane?
2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane has a molecular weight of 285.18 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)-2-(4-methylphenyl)-1,3-dioxolane is sourced from PubChem (CID 20547861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).