2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane

C15H19BrO — CID 175706057

IUPAC2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane
SMILESC=CC(c1ccc(Br)cc1C)C1CCCCO1
InChIInChI=1S/C15H19BrO/c1-3-13(15-6-4-5-9-17-15)14-8-7-12(16)10-11(14)2/h3,7-8,10,13,15H,1,4-6,9H2,2H3
InChIKeyBDADNRWFIVRERN-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.60
Rot. Bonds3

About 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane

2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane (PubChem CID 175706057) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane.

Molecular Properties

Compound Name2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane
PubChem CID175706057
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane
SMILESC=CC(c1ccc(Br)cc1C)C1CCCCO1
InChIInChI=1S/C15H19BrO/c1-3-13(15-6-4-5-9-17-15)14-8-7-12(16)10-11(14)2/h3,7-8,10,13,15H,1,4-6,9H2,2H3
InChIKeyBDADNRWFIVRERN-UHFFFAOYSA-N
XLogP4.60
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane?
The IUPAC name of 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane (CID 175706057) is 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane.
What is the SMILES notation for 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane?
The canonical SMILES for 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane is C=CC(c1ccc(Br)cc1C)C1CCCCO1.
What is the InChIKey of 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane?
The InChIKey is BDADNRWFIVRERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO/c1-3-13(15-6-4-5-9-17-15)14-8-7-12(16)10-11(14)2/h3,7-8,10,13,15H,1,4-6,9H2,2H3.
What are the key properties of 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane?
2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane has a molecular weight of 295.22 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-bromo-2-methylphenyl)prop-2-enyl]oxane is sourced from PubChem (CID 175706057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).