3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one

C12H17IO2 — CID 70469933

IUPAC3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one
SMILESCC1=CCC2(CC1)OC(=O)C(I)CC2C
InChIInChI=1S/C12H17IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,9-10H,4-7H2,1-2H3
InChIKeyNJDIUOKSUPJFJW-UHFFFAOYSA-N
MW320.17 g/mol
LogP3.24
Rot. Bonds

About 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one

3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one (PubChem CID 70469933) has the molecular formula C12H17IO2 and a molecular weight of 320.17 g/mol. Its IUPAC name is 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one.

Molecular Properties

Compound Name3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one
PubChem CID70469933
Molecular FormulaC12H17IO2
Molecular Weight320.17 g/mol
Exact Mass320.03
IUPAC Name3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one
SMILESCC1=CCC2(CC1)OC(=O)C(I)CC2C
InChIInChI=1S/C12H17IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,9-10H,4-7H2,1-2H3
InChIKeyNJDIUOKSUPJFJW-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.17
LogP ≤ 53.24
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'}

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Related Compounds

3-iodo-9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-en-2-one
CID 70470320
1,8-dimethylspiro[4.5]dec-8-en-4-one
CID 10997609
3,9-dimethyl-2,4-dioxaspiro[5.5]undec-9-ene
CID 5244370
9-methyl-5-methylidene-1-oxaspiro[5.5]undec-9-ene
CID 70508352
(2S)-2-[(1R,4S,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]-2-methyloxirane
CID 165415543
3,6,9,9-tetramethyl-2,3,4,5,8,9a-hexahydro-1H-cyclopenta[8]annulen-3a-ol
CID 162871416
(1S,4S,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-ene
CID 102207117
1-[(1S)-1,4-dimethylcyclohex-3-en-1-yl]ethanone
CID 76962993
4,7,8-trimethyl-1-oxaspiro[4.5]dec-7-en-2-one
CID 15073434
(3aS,7S,7aR)-3a,6,7-trimethyl-3,4,7,7a-tetrahydro-2H-inden-1-one
CID 134992312
2-[(1S,4S,5S)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol
CID 23642749
2-[(1S,5R)-1,8-dimethylspiro[4.5]dec-8-en-4-yl]propan-2-ol
CID 11972555

Frequently Asked Questions

What is the IUPAC name of 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one?
The IUPAC name of 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one (CID 70469933) is 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one.
What is the SMILES notation for 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one?
The canonical SMILES for 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one is CC1=CCC2(CC1)OC(=O)C(I)CC2C.
What is the InChIKey of 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one?
The InChIKey is NJDIUOKSUPJFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IO2/c1-8-3-5-12(6-4-8)9(2)7-10(13)11(14)15-12/h3,9-10H,4-7H2,1-2H3.
What are the key properties of 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one?
3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one has a molecular weight of 320.17 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5,9-dimethyl-1-oxaspiro[5.5]undec-9-en-2-one is sourced from PubChem (CID 70469933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).