4-(2-bromo-4-methylphenyl)but-3-en-1-ol

C11H13BrO — CID 170477579

IUPAC4-(2-bromo-4-methylphenyl)but-3-en-1-ol
SMILESCc1ccc(C=CCCO)c(Br)c1
InChIInChI=1S/C11H13BrO/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3
InChIKeyQPGDWBZPPWYMFF-UHFFFAOYSA-N
MW241.13 g/mol
LogP3.15
Rot. Bonds3

About 4-(2-bromo-4-methylphenyl)but-3-en-1-ol

4-(2-bromo-4-methylphenyl)but-3-en-1-ol (PubChem CID 170477579) has the molecular formula C11H13BrO and a molecular weight of 241.13 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenyl)but-3-en-1-ol.

Molecular Properties

Compound Name4-(2-bromo-4-methylphenyl)but-3-en-1-ol
PubChem CID170477579
Molecular FormulaC11H13BrO
Molecular Weight241.13 g/mol
Exact Mass240.01
IUPAC Name4-(2-bromo-4-methylphenyl)but-3-en-1-ol
SMILESCc1ccc(C=CCCO)c(Br)c1
InChIInChI=1S/C11H13BrO/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3
InChIKeyQPGDWBZPPWYMFF-UHFFFAOYSA-N
XLogP3.15
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.13
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenyl)but-3-en-1-ol?
The IUPAC name of 4-(2-bromo-4-methylphenyl)but-3-en-1-ol (CID 170477579) is 4-(2-bromo-4-methylphenyl)but-3-en-1-ol.
What is the SMILES notation for 4-(2-bromo-4-methylphenyl)but-3-en-1-ol?
The canonical SMILES for 4-(2-bromo-4-methylphenyl)but-3-en-1-ol is Cc1ccc(C=CCCO)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methylphenyl)but-3-en-1-ol?
The InChIKey is QPGDWBZPPWYMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO/c1-9-5-6-10(11(12)8-9)4-2-3-7-13/h2,4-6,8,13H,3,7H2,1H3.
What are the key properties of 4-(2-bromo-4-methylphenyl)but-3-en-1-ol?
4-(2-bromo-4-methylphenyl)but-3-en-1-ol has a molecular weight of 241.13 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methylphenyl)but-3-en-1-ol is sourced from PubChem (CID 170477579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).