(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid

C11H7Br5O3 — CID 87805281

IUPAC(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid
SMILESCC/C=C(/Oc1c(Br)c(Br)c(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C11H7Br5O3/c1-2-3-4(11(17)18)19-10-8(15)6(13)5(12)7(14)9(10)16/h3H,2H2,1H3,(H,17,18)/b4-3+
InChIKeySQEDYJBAENYKQL-ONEGZZNKSA-N
MW586.69 g/mol
LogP6.26
Rot. Bonds4

About (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid

(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid (PubChem CID 87805281) has the molecular formula C11H7Br5O3 and a molecular weight of 586.69 g/mol. Its IUPAC name is (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid
PubChem CID87805281
Molecular FormulaC11H7Br5O3
Molecular Weight586.69 g/mol
Exact Mass581.63
IUPAC Name(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid
SMILESCC/C=C(/Oc1c(Br)c(Br)c(Br)c(Br)c1Br)C(=O)O
InChIInChI=1S/C11H7Br5O3/c1-2-3-4(11(17)18)19-10-8(15)6(13)5(12)7(14)9(10)16/h3H,2H2,1H3,(H,17,18)/b4-3+
InChIKeySQEDYJBAENYKQL-ONEGZZNKSA-N
XLogP6.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid 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 (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid?
The IUPAC name of (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid (CID 87805281) is (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid.
What is the SMILES notation for (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid?
The canonical SMILES for (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid is CC/C=C(/Oc1c(Br)c(Br)c(Br)c(Br)c1Br)C(=O)O.
What is the InChIKey of (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid?
The InChIKey is SQEDYJBAENYKQL-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H7Br5O3/c1-2-3-4(11(17)18)19-10-8(15)6(13)5(12)7(14)9(10)16/h3H,2H2,1H3,(H,17,18)/b4-3+.
What are the key properties of (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid?
(E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid has a molecular weight of 586.69 g/mol, XLogP of 6.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2,3,4,5,6-pentabromophenoxy)pent-2-enoic acid is sourced from PubChem (CID 87805281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).