4-bromopent-4-enal

C5H7BrO — CID 10920840

IUPAC4-bromopent-4-enal
SMILESC=C(Br)CCC=O
InChIInChI=1S/C5H7BrO/c1-5(6)3-2-4-7/h4H,1-3H2
InChIKeyHWNIKMWOKPJLHW-UHFFFAOYSA-N
MW163.01 g/mol
LogP1.87
Rot. Bonds3

About 4-bromopent-4-enal

4-bromopent-4-enal (PubChem CID 10920840) has the molecular formula C5H7BrO and a molecular weight of 163.01 g/mol. Its IUPAC name is 4-bromopent-4-enal.

Molecular Properties

Compound Name4-bromopent-4-enal
PubChem CID10920840
Molecular FormulaC5H7BrO
Molecular Weight163.01 g/mol
Exact Mass161.97
IUPAC Name4-bromopent-4-enal
SMILESC=C(Br)CCC=O
InChIInChI=1S/C5H7BrO/c1-5(6)3-2-4-7/h4H,1-3H2
InChIKeyHWNIKMWOKPJLHW-UHFFFAOYSA-N
XLogP1.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.01
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromopent-4-enal 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 4-bromopent-4-enal?
The IUPAC name of 4-bromopent-4-enal (CID 10920840) is 4-bromopent-4-enal.
What is the SMILES notation for 4-bromopent-4-enal?
The canonical SMILES for 4-bromopent-4-enal is C=C(Br)CCC=O.
What is the InChIKey of 4-bromopent-4-enal?
The InChIKey is HWNIKMWOKPJLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7BrO/c1-5(6)3-2-4-7/h4H,1-3H2.
What are the key properties of 4-bromopent-4-enal?
4-bromopent-4-enal has a molecular weight of 163.01 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopent-4-enal is sourced from PubChem (CID 10920840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).