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

C18H27BrO — CID 63951386

IUPAC2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
SMILESCCC(C)c1ccc(C(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C18H27BrO/c1-3-14(2)15-7-9-16(10-8-15)18(19)12-11-17-6-4-5-13-20-17/h7-10,14,17-18H,3-6,11-13H2,1-2H3
InChIKeyUGJGMAUPIJKIBH-UHFFFAOYSA-N
MW339.32 g/mol
LogP5.99
Rot. Bonds6

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

2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane (PubChem CID 63951386) has the molecular formula C18H27BrO and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane.

Molecular Properties

Compound Name2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
PubChem CID63951386
Molecular FormulaC18H27BrO
Molecular Weight339.32 g/mol
Exact Mass338.12
IUPAC Name2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane
SMILESCCC(C)c1ccc(C(Br)CCC2CCCCO2)cc1
InChIInChI=1S/C18H27BrO/c1-3-14(2)15-7-9-16(10-8-15)18(19)12-11-17-6-4-5-13-20-17/h7-10,14,17-18H,3-6,11-13H2,1-2H3
InChIKeyUGJGMAUPIJKIBH-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.32
LogP ≤ 55.99
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]oxolane
CID 65158164
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-(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
2-[3-bromo-3-(3,4-dichlorophenyl)propyl]oxane
CID 63953389
1-(4-butan-2-ylphenyl)-3-(oxolan-2-yl)propan-1-one
CID 65154915
5-[1-bromo-3-(oxan-2-yl)propyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294488
2-[3-bromo-3-(2,4,5-trifluorophenyl)propyl]oxane
CID 103304271
6-[1-bromo-3-(oxolan-2-yl)propyl]-1,4-dihydroquinoxaline-2,3-dione
CID 65158312
2-[3-bromo-3-(2,4-difluoro-5-methylphenyl)propyl]oxane
CID 79731373

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane?
The IUPAC name of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane (CID 63951386) is 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane.
What is the SMILES notation for 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane?
The canonical SMILES for 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane is CCC(C)c1ccc(C(Br)CCC2CCCCO2)cc1.
What is the InChIKey of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane?
The InChIKey is UGJGMAUPIJKIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrO/c1-3-14(2)15-7-9-16(10-8-15)18(19)12-11-17-6-4-5-13-20-17/h7-10,14,17-18H,3-6,11-13H2,1-2H3.
What are the key properties of 2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane?
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxane has a molecular weight of 339.32 g/mol, XLogP of 5.99, 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]oxane is sourced from PubChem (CID 63951386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).