2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane

C17H25BrO — CID 65158164

IUPAC2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
SMILESCCC(C)c1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C17H25BrO/c1-3-13(2)14-6-8-15(9-7-14)17(18)11-10-16-5-4-12-19-16/h6-9,13,16-17H,3-5,10-12H2,1-2H3
InChIKeyCTOWXXRJEVMDBE-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.60
Rot. Bonds6

About 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane

2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane (PubChem CID 65158164) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
PubChem CID65158164
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
SMILESCCC(C)c1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C17H25BrO/c1-3-13(2)14-6-8-15(9-7-14)17(18)11-10-16-5-4-12-19-16/h6-9,13,16-17H,3-5,10-12H2,1-2H3
InChIKeyCTOWXXRJEVMDBE-UHFFFAOYSA-N
XLogP5.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
CID 65158117
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
1-(4-butan-2-ylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154915
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
1-(oxolan-2-yl)-4-phenylhexan-3-amine
CID 104993677
2-[3-bromo-3-(4-methoxynaphthalen-1-yl)propyl]oxolane
CID 65157917
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane?
The IUPAC name of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane (CID 65158164) is 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane.
What is the SMILES notation for 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane?
The canonical SMILES for 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane is CCC(C)c1ccc(C(Br)CCC2CCCO2)cc1.
What is the InChIKey of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane?
The InChIKey is CTOWXXRJEVMDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-3-13(2)14-6-8-15(9-7-14)17(18)11-10-16-5-4-12-19-16/h6-9,13,16-17H,3-5,10-12H2,1-2H3.
What are the key properties of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane?
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane has a molecular weight of 325.29 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane is sourced from PubChem (CID 65158164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).