4-iodo-1,2-dimethylcyclohexene

C8H13I — CID 86142441

IUPAC4-iodo-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(I)CC1
InChIInChI=1S/C8H13I/c1-6-3-4-8(9)5-7(6)2/h8H,3-5H2,1-2H3
InChIKeyRQVCGUHCFSEWAD-UHFFFAOYSA-N
MW236.10 g/mol
LogP3.31
Rot. Bonds

About 4-iodo-1,2-dimethylcyclohexene

4-iodo-1,2-dimethylcyclohexene (PubChem CID 86142441) has the molecular formula C8H13I and a molecular weight of 236.10 g/mol. Its IUPAC name is 4-iodo-1,2-dimethylcyclohexene.

Molecular Properties

Compound Name4-iodo-1,2-dimethylcyclohexene
PubChem CID86142441
Molecular FormulaC8H13I
Molecular Weight236.10 g/mol
Exact Mass236.01
IUPAC Name4-iodo-1,2-dimethylcyclohexene
SMILESCC1=C(C)CC(I)CC1
InChIInChI=1S/C8H13I/c1-6-3-4-8(9)5-7(6)2/h8H,3-5H2,1-2H3
InChIKeyRQVCGUHCFSEWAD-UHFFFAOYSA-N
XLogP3.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 53.31
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-iodo-1,2-dimethylcyclohexene 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 4-iodo-1,2-dimethylcyclohexene?
The IUPAC name of 4-iodo-1,2-dimethylcyclohexene (CID 86142441) is 4-iodo-1,2-dimethylcyclohexene.
What is the SMILES notation for 4-iodo-1,2-dimethylcyclohexene?
The canonical SMILES for 4-iodo-1,2-dimethylcyclohexene is CC1=C(C)CC(I)CC1.
What is the InChIKey of 4-iodo-1,2-dimethylcyclohexene?
The InChIKey is RQVCGUHCFSEWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13I/c1-6-3-4-8(9)5-7(6)2/h8H,3-5H2,1-2H3.
What are the key properties of 4-iodo-1,2-dimethylcyclohexene?
4-iodo-1,2-dimethylcyclohexene has a molecular weight of 236.10 g/mol, XLogP of 3.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1,2-dimethylcyclohexene is sourced from PubChem (CID 86142441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).