2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene

C15H17I — CID 89170752

IUPAC2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
SMILESC=CC1=C(C2=C(CI)CCC=C2)CCC=C1
InChIInChI=1S/C15H17I/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyAIQYXZRGYCPLMM-UHFFFAOYSA-N
MW324.21 g/mol
LogP4.90
Rot. Bonds3

About 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene

2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene (PubChem CID 89170752) has the molecular formula C15H17I and a molecular weight of 324.21 g/mol. Its IUPAC name is 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
PubChem CID89170752
Molecular FormulaC15H17I
Molecular Weight324.21 g/mol
Exact Mass324.04
IUPAC Name2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene
SMILESC=CC1=C(C2=C(CI)CCC=C2)CCC=C1
InChIInChI=1S/C15H17I/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16/h2-3,6-7,10H,1,4-5,8-9,11H2
InChIKeyAIQYXZRGYCPLMM-UHFFFAOYSA-N
XLogP4.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene 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 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The IUPAC name of 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene (CID 89170752) is 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The canonical SMILES for 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene is C=CC1=C(C2=C(CI)CCC=C2)CCC=C1.
What is the InChIKey of 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
The InChIKey is AIQYXZRGYCPLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17I/c1-2-12-7-3-5-9-14(12)15-10-6-4-8-13(15)11-16/h2-3,6-7,10H,1,4-5,8-9,11H2.
What are the key properties of 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene?
2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene has a molecular weight of 324.21 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[2-(iodomethyl)cyclohexa-1,5-dien-1-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 89170752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).