3-bromo-4-(bromomethyl)pent-4-enoic acid

C6H8Br2O2 — CID 143962087

IUPAC3-bromo-4-(bromomethyl)pent-4-enoic acid
SMILESC=C(CBr)C(Br)CC(=O)O
InChIInChI=1S/C6H8Br2O2/c1-4(3-7)5(8)2-6(9)10/h5H,1-3H2,(H,9,10)
InChIKeyKFRVTNCVIWFHBO-UHFFFAOYSA-N
MW271.94 g/mol
LogP2.18
Rot. Bonds4

About 3-bromo-4-(bromomethyl)pent-4-enoic acid

3-bromo-4-(bromomethyl)pent-4-enoic acid (PubChem CID 143962087) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is 3-bromo-4-(bromomethyl)pent-4-enoic acid.

Molecular Properties

Compound Name3-bromo-4-(bromomethyl)pent-4-enoic acid
PubChem CID143962087
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Name3-bromo-4-(bromomethyl)pent-4-enoic acid
SMILESC=C(CBr)C(Br)CC(=O)O
InChIInChI=1S/C6H8Br2O2/c1-4(3-7)5(8)2-6(9)10/h5H,1-3H2,(H,9,10)
InChIKeyKFRVTNCVIWFHBO-UHFFFAOYSA-N
XLogP2.18
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(bromomethyl)pent-4-enoic acid?
The IUPAC name of 3-bromo-4-(bromomethyl)pent-4-enoic acid (CID 143962087) is 3-bromo-4-(bromomethyl)pent-4-enoic acid.
What is the SMILES notation for 3-bromo-4-(bromomethyl)pent-4-enoic acid?
The canonical SMILES for 3-bromo-4-(bromomethyl)pent-4-enoic acid is C=C(CBr)C(Br)CC(=O)O.
What is the InChIKey of 3-bromo-4-(bromomethyl)pent-4-enoic acid?
The InChIKey is KFRVTNCVIWFHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O2/c1-4(3-7)5(8)2-6(9)10/h5H,1-3H2,(H,9,10).
What are the key properties of 3-bromo-4-(bromomethyl)pent-4-enoic acid?
3-bromo-4-(bromomethyl)pent-4-enoic acid has a molecular weight of 271.94 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(bromomethyl)pent-4-enoic acid is sourced from PubChem (CID 143962087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).