3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one

C12H15IO2 — CID 70470320

IUPAC3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
SMILESC=C1CC(I)C(=O)OC12CC=C(C)CC2
InChIInChI=1S/C12H15IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,10H,2,4-7H2,1H3
InChIKeyDFQSUNSKOIEPTJ-UHFFFAOYSA-N
MW318.15 g/mol
LogP3.16
Rot. Bonds

About 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one

3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one (PubChem CID 70470320) has the molecular formula C12H15IO2 and a molecular weight of 318.15 g/mol. Its IUPAC name is 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one.

Molecular Properties

Compound Name3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
PubChem CID70470320
Molecular FormulaC12H15IO2
Molecular Weight318.15 g/mol
Exact Mass318.01
IUPAC Name3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
SMILESC=C1CC(I)C(=O)OC12CC=C(C)CC2
InChIInChI=1S/C12H15IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,10H,2,4-7H2,1H3
InChIKeyDFQSUNSKOIEPTJ-UHFFFAOYSA-N
XLogP3.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.15
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 85660114
CID 85660114
CID 20277703
CID 20277703
CID 20277706
CID 20277706
CID 70469933
CID 70469933
CID 70508266
CID 70508266
CID 11301206
CID 11301206
CID 11738304
CID 11738304
CID 102350783
CID 102350783
CID 121001546
CID 121001546

Frequently Asked Questions

What is the IUPAC name of 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The IUPAC name of 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one (CID 70470320) is 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one.
What is the SMILES notation for 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The canonical SMILES for 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one is C=C1CC(I)C(=O)OC12CC=C(C)CC2.
What is the InChIKey of 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
The InChIKey is DFQSUNSKOIEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,10H,2,4-7H2,1H3.
What are the key properties of 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one?
3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one has a molecular weight of 318.15 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one is sourced from PubChem (CID 70470320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).