2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane

C17H25BrO — CID 65158117

IUPAC2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
SMILESCC(C)(C)c1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C17H25BrO/c1-17(2,3)14-8-6-13(7-9-14)16(18)11-10-15-5-4-12-19-15/h6-9,15-16H,4-5,10-12H2,1-3H3
InChIKeyQYSVYHBTADZYGG-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.38
Rot. Bonds4

About 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane

2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane (PubChem CID 65158117) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
PubChem CID65158117
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane
SMILESCC(C)(C)c1ccc(C(Br)CCC2CCCO2)cc1
InChIInChI=1S/C17H25BrO/c1-17(2,3)14-8-6-13(7-9-14)16(18)11-10-15-5-4-12-19-15/h6-9,15-16H,4-5,10-12H2,1-3H3
InChIKeyQYSVYHBTADZYGG-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.38
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-tert-butylphenyl)propyl]oxane
CID 63952188
2-[3-bromo-3-(4-chlorophenyl)propyl]oxolane
CID 65158160
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxolane
CID 65158211
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
2-[3-bromo-3-(4-methoxyphenyl)propyl]oxane
CID 63953795
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
CID 63951386
1-(4-tert-butylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993395
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
1-(4-tert-butylphenyl)-4-(oxan-2-yl)butan-2-amine
CID 115842841
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
1-(4-tert-butylphenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 62550488
N-methyl-3-(oxolan-2-yl)-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 115852134

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane?
The IUPAC name of 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane (CID 65158117) is 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane.
What is the SMILES notation for 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane?
The canonical SMILES for 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane is CC(C)(C)c1ccc(C(Br)CCC2CCCO2)cc1.
What is the InChIKey of 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane?
The InChIKey is QYSVYHBTADZYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-17(2,3)14-8-6-13(7-9-14)16(18)11-10-15-5-4-12-19-15/h6-9,15-16H,4-5,10-12H2,1-3H3.
What are the key properties of 2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane?
2-[3-bromo-3-(4-tert-butylphenyl)propyl]oxolane has a molecular weight of 325.29 g/mol, XLogP of 5.38, 4 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-tert-butylphenyl)propyl]oxolane is sourced from PubChem (CID 65158117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).