4-ethyl-3-iodocyclohexan-1-one

C8H13IO — CID 165497006

IUPAC4-ethyl-3-iodocyclohexan-1-one
SMILESCCC1CCC(=O)CC1I
InChIInChI=1S/C8H13IO/c1-2-6-3-4-7(10)5-8(6)9/h6,8H,2-5H2,1H3
InChIKeyKGIOXGSFHBNZBX-UHFFFAOYSA-N
MW252.09 g/mol
LogP2.57
Rot. Bonds1

About 4-ethyl-3-iodocyclohexan-1-one

4-ethyl-3-iodocyclohexan-1-one (PubChem CID 165497006) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is 4-ethyl-3-iodocyclohexan-1-one.

Molecular Properties

Compound Name4-ethyl-3-iodocyclohexan-1-one
PubChem CID165497006
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name4-ethyl-3-iodocyclohexan-1-one
SMILESCCC1CCC(=O)CC1I
InChIInChI=1S/C8H13IO/c1-2-6-3-4-7(10)5-8(6)9/h6,8H,2-5H2,1H3
InChIKeyKGIOXGSFHBNZBX-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-ethyl-3-iodocyclohexan-1-one 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-ethyl-3-iodocyclohexan-1-one?
The IUPAC name of 4-ethyl-3-iodocyclohexan-1-one (CID 165497006) is 4-ethyl-3-iodocyclohexan-1-one.
What is the SMILES notation for 4-ethyl-3-iodocyclohexan-1-one?
The canonical SMILES for 4-ethyl-3-iodocyclohexan-1-one is CCC1CCC(=O)CC1I.
What is the InChIKey of 4-ethyl-3-iodocyclohexan-1-one?
The InChIKey is KGIOXGSFHBNZBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO/c1-2-6-3-4-7(10)5-8(6)9/h6,8H,2-5H2,1H3.
What are the key properties of 4-ethyl-3-iodocyclohexan-1-one?
4-ethyl-3-iodocyclohexan-1-one has a molecular weight of 252.09 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-iodocyclohexan-1-one is sourced from PubChem (CID 165497006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).