5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione

C10H15IO2 — CID 54316230

IUPAC5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione
SMILESCC1(CI)CC(=O)C(C)(C)C(=O)C1
InChIInChI=1S/C10H15IO2/c1-9(2)7(12)4-10(3,6-11)5-8(9)13/h4-6H2,1-3H3
InChIKeySOJJLXXVMJBCNQ-UHFFFAOYSA-N
MW294.13 g/mol
LogP2.39
Rot. Bonds1

About 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione

5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione (PubChem CID 54316230) has the molecular formula C10H15IO2 and a molecular weight of 294.13 g/mol. Its IUPAC name is 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione
PubChem CID54316230
Molecular FormulaC10H15IO2
Molecular Weight294.13 g/mol
Exact Mass294.01
IUPAC Name5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione
SMILESCC1(CI)CC(=O)C(C)(C)C(=O)C1
InChIInChI=1S/C10H15IO2/c1-9(2)7(12)4-10(3,6-11)5-8(9)13/h4-6H2,1-3H3
InChIKeySOJJLXXVMJBCNQ-UHFFFAOYSA-N
XLogP2.39
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.13
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione 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 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione?
The IUPAC name of 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione (CID 54316230) is 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione.
What is the SMILES notation for 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione?
The canonical SMILES for 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione is CC1(CI)CC(=O)C(C)(C)C(=O)C1.
What is the InChIKey of 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione?
The InChIKey is SOJJLXXVMJBCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IO2/c1-9(2)7(12)4-10(3,6-11)5-8(9)13/h4-6H2,1-3H3.
What are the key properties of 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione?
5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione has a molecular weight of 294.13 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(iodomethyl)-2,2,5-trimethylcyclohexane-1,3-dione is sourced from PubChem (CID 54316230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).