8-iodooct-1-en-4-yne

C8H11I — CID 125482502

IUPAC8-iodooct-1-en-4-yne
SMILESC=CCC#CCCCI
InChIInChI=1S/C8H11I/c1-2-3-4-5-6-7-8-9/h2H,1,3,6-8H2
InChIKeyWHCMFFHXEHNFIF-UHFFFAOYSA-N
MW234.08 g/mol
LogP2.78
Rot. Bonds3

About 8-iodooct-1-en-4-yne

8-iodooct-1-en-4-yne (PubChem CID 125482502) has the molecular formula C8H11I and a molecular weight of 234.08 g/mol. Its IUPAC name is 8-iodooct-1-en-4-yne.

Molecular Properties

Compound Name8-iodooct-1-en-4-yne
PubChem CID125482502
Molecular FormulaC8H11I
Molecular Weight234.08 g/mol
Exact Mass233.99
IUPAC Name8-iodooct-1-en-4-yne
SMILESC=CCC#CCCCI
InChIInChI=1S/C8H11I/c1-2-3-4-5-6-7-8-9/h2H,1,3,6-8H2
InChIKeyWHCMFFHXEHNFIF-UHFFFAOYSA-N
XLogP2.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.08
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 8-iodooct-1-en-4-yne 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 8-iodooct-1-en-4-yne?
The IUPAC name of 8-iodooct-1-en-4-yne (CID 125482502) is 8-iodooct-1-en-4-yne.
What is the SMILES notation for 8-iodooct-1-en-4-yne?
The canonical SMILES for 8-iodooct-1-en-4-yne is C=CCC#CCCCI.
What is the InChIKey of 8-iodooct-1-en-4-yne?
The InChIKey is WHCMFFHXEHNFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11I/c1-2-3-4-5-6-7-8-9/h2H,1,3,6-8H2.
What are the key properties of 8-iodooct-1-en-4-yne?
8-iodooct-1-en-4-yne has a molecular weight of 234.08 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-iodooct-1-en-4-yne is sourced from PubChem (CID 125482502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).