5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran

C16H23BrO — CID 114876169

IUPAC5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCC(C)CC(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H23BrO/c1-5-11(2)8-14(17)12-6-7-15-13(9-12)10-16(3,4)18-15/h6-7,9,11,14H,5,8,10H2,1-4H3
InChIKeyQJUPZDAXIIVVFC-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.27
Rot. Bonds4

About 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran

5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran (PubChem CID 114876169) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran.

Molecular Properties

Compound Name5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
PubChem CID114876169
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran
SMILESCCC(C)CC(Br)c1ccc2c(c1)CC(C)(C)O2
InChIInChI=1S/C16H23BrO/c1-5-11(2)8-14(17)12-6-7-15-13(9-12)10-16(3,4)18-15/h6-7,9,11,14H,5,8,10H2,1-4H3
InChIKeyQJUPZDAXIIVVFC-UHFFFAOYSA-N
XLogP5.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran?
The IUPAC name of 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran (CID 114876169) is 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran.
What is the SMILES notation for 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran?
The canonical SMILES for 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran is CCC(C)CC(Br)c1ccc2c(c1)CC(C)(C)O2.
What is the InChIKey of 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran?
The InChIKey is QJUPZDAXIIVVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-5-11(2)8-14(17)12-6-7-15-13(9-12)10-16(3,4)18-15/h6-7,9,11,14H,5,8,10H2,1-4H3.
What are the key properties of 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran?
5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran has a molecular weight of 311.26 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-3-methylpentyl)-2,2-dimethyl-3H-1-benzofuran is sourced from PubChem (CID 114876169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).