4-iodo-2-oxaspiro[5.5]undec-4-en-3-one

C10H13IO2 — CID 71734337

IUPAC4-iodo-2-oxaspiro[5.5]undec-4-en-3-one
SMILESO=C1OCC2(C=C1I)CCCCC2
InChIInChI=1S/C10H13IO2/c11-8-6-10(7-13-9(8)12)4-2-1-3-5-10/h6H,1-5,7H2
InChIKeyFHEUABVUBQEGQR-UHFFFAOYSA-N
MW292.12 g/mol
LogP2.81
Rot. Bonds

About 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one

4-iodo-2-oxaspiro[5.5]undec-4-en-3-one (PubChem CID 71734337) has the molecular formula C10H13IO2 and a molecular weight of 292.12 g/mol. Its IUPAC name is 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one.

Molecular Properties

Compound Name4-iodo-2-oxaspiro[5.5]undec-4-en-3-one
PubChem CID71734337
Molecular FormulaC10H13IO2
Molecular Weight292.12 g/mol
Exact Mass292.00
IUPAC Name4-iodo-2-oxaspiro[5.5]undec-4-en-3-one
SMILESO=C1OCC2(C=C1I)CCCCC2
InChIInChI=1S/C10H13IO2/c11-8-6-10(7-13-9(8)12)4-2-1-3-5-10/h6H,1-5,7H2
InChIKeyFHEUABVUBQEGQR-UHFFFAOYSA-N
XLogP2.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.12
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-iodo-2-oxaspiro[5.5]undec-4-en-3-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-iodo-2-oxaspiro[5.5]undec-4-en-3-one?
The IUPAC name of 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one (CID 71734337) is 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one.
What is the SMILES notation for 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one?
The canonical SMILES for 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one is O=C1OCC2(C=C1I)CCCCC2.
What is the InChIKey of 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one?
The InChIKey is FHEUABVUBQEGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IO2/c11-8-6-10(7-13-9(8)12)4-2-1-3-5-10/h6H,1-5,7H2.
What are the key properties of 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one?
4-iodo-2-oxaspiro[5.5]undec-4-en-3-one has a molecular weight of 292.12 g/mol, XLogP of 2.81, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-2-oxaspiro[5.5]undec-4-en-3-one is sourced from PubChem (CID 71734337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).