5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane

C16H21Br3O — CID 116525349

IUPAC5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC(CBr)(CBr)c2ccccc2Br)O1
InChIInChI=1S/C16H21Br3O/c1-15(2)8-7-12(20-15)9-16(10-17,11-18)13-5-3-4-6-14(13)19/h3-6,12H,7-11H2,1-2H3
InChIKeyHCQCTPVNYYVJJP-UHFFFAOYSA-N
MW469.06 g/mol
LogP5.82
Rot. Bonds5

About 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane

5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane (PubChem CID 116525349) has the molecular formula C16H21Br3O and a molecular weight of 469.06 g/mol. Its IUPAC name is 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane.

Molecular Properties

Compound Name5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane
PubChem CID116525349
Molecular FormulaC16H21Br3O
Molecular Weight469.06 g/mol
Exact Mass465.91
IUPAC Name5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane
SMILESCC1(C)CCC(CC(CBr)(CBr)c2ccccc2Br)O1
InChIInChI=1S/C16H21Br3O/c1-15(2)8-7-12(20-15)9-16(10-17,11-18)13-5-3-4-6-14(13)19/h3-6,12H,7-11H2,1-2H3
InChIKeyHCQCTPVNYYVJJP-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.06
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane?
The IUPAC name of 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane (CID 116525349) is 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane.
What is the SMILES notation for 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane?
The canonical SMILES for 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane is CC1(C)CCC(CC(CBr)(CBr)c2ccccc2Br)O1.
What is the InChIKey of 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane?
The InChIKey is HCQCTPVNYYVJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br3O/c1-15(2)8-7-12(20-15)9-16(10-17,11-18)13-5-3-4-6-14(13)19/h3-6,12H,7-11H2,1-2H3.
What are the key properties of 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane?
5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane has a molecular weight of 469.06 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-(bromomethyl)-2-(2-bromophenyl)propyl]-2,2-dimethyloxolane is sourced from PubChem (CID 116525349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).