(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid

C8H11IO2 — CID 134855222

IUPAC(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
SMILESCCCC(/C=C/I)=C\C(=O)O
InChIInChI=1S/C8H11IO2/c1-2-3-7(4-5-9)6-8(10)11/h4-6H,2-3H2,1H3,(H,10,11)/b5-4+,7-6+
InChIKeyUFROQEMNJJSXHK-YTXTXJHMSA-N
MW266.08 g/mol
LogP2.75
Rot. Bonds4

About (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid

(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid (PubChem CID 134855222) has the molecular formula C8H11IO2 and a molecular weight of 266.08 g/mol. Its IUPAC name is (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
PubChem CID134855222
Molecular FormulaC8H11IO2
Molecular Weight266.08 g/mol
Exact Mass265.98
IUPAC Name(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid
SMILESCCCC(/C=C/I)=C\C(=O)O
InChIInChI=1S/C8H11IO2/c1-2-3-7(4-5-9)6-8(10)11/h4-6H,2-3H2,1H3,(H,10,11)/b5-4+,7-6+
InChIKeyUFROQEMNJJSXHK-YTXTXJHMSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (E)-3-[(E)-2-iodoethenyl]hex-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)-3-[(E)-2-iodoethenyl]hex-2-enoic acid?
The IUPAC name of (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid (CID 134855222) is (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid.
What is the SMILES notation for (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid?
The canonical SMILES for (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid is CCCC(/C=C/I)=C\C(=O)O.
What is the InChIKey of (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid?
The InChIKey is UFROQEMNJJSXHK-YTXTXJHMSA-N. The full InChI is InChI=1S/C8H11IO2/c1-2-3-7(4-5-9)6-8(10)11/h4-6H,2-3H2,1H3,(H,10,11)/b5-4+,7-6+.
What are the key properties of (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid?
(E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid has a molecular weight of 266.08 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-2-iodoethenyl]hex-2-enoic acid is sourced from PubChem (CID 134855222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).