4-iodo-4-methyldioxan-3-one

C5H7IO3 — CID 118558101

IUPAC4-iodo-4-methyldioxan-3-one
SMILESCC1(I)CCOOC1=O
InChIInChI=1S/C5H7IO3/c1-5(6)2-3-8-9-4(5)7/h2-3H2,1H3
InChIKeyNOISXZBLUJFVQO-UHFFFAOYSA-N
MW242.01 g/mol
LogP1.06
Rot. Bonds

About 4-iodo-4-methyldioxan-3-one

4-iodo-4-methyldioxan-3-one (PubChem CID 118558101) has the molecular formula C5H7IO3 and a molecular weight of 242.01 g/mol. Its IUPAC name is 4-iodo-4-methyldioxan-3-one.

Molecular Properties

Compound Name4-iodo-4-methyldioxan-3-one
PubChem CID118558101
Molecular FormulaC5H7IO3
Molecular Weight242.01 g/mol
Exact Mass241.94
IUPAC Name4-iodo-4-methyldioxan-3-one
SMILESCC1(I)CCOOC1=O
InChIInChI=1S/C5H7IO3/c1-5(6)2-3-8-9-4(5)7/h2-3H2,1H3
InChIKeyNOISXZBLUJFVQO-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.01
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-oxacyclopentadecan-2-one
CID 71147227
5,5-dimethyltrioxane-4,6-dione
CID 57073887
5-iodo-5-methyloxolan-2-one
CID 129281770
(3S)-3-bromo-3-methyloxolan-2-one
CID 15939456
3,3,4,4-tetramethyl-oxacyclopentadecan-2-one
CID 150459671
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
6-(chloromethyl)-3,3-dimethyloxan-2-one
CID 102192933
(3R)-3-hydroxy-3-methyloxan-2-one
CID 122221331
(3R)-3-methyl-2-oxooxolane-3-carbaldehyde
CID 95003018
2-hydroxy-2-(4-methyl-3-oxodioxolan-4-yl)acetaldehyde
CID 91378036
3,3,4,4,5,5,6,6-octamethylcyclohexane-1,2-dione
CID 90110323
3,3,4,4,5,5-hexamethylcyclopentane-1,2-dione
CID 14148814

Frequently Asked Questions

What is the IUPAC name of 4-iodo-4-methyldioxan-3-one?
The IUPAC name of 4-iodo-4-methyldioxan-3-one (CID 118558101) is 4-iodo-4-methyldioxan-3-one.
What is the SMILES notation for 4-iodo-4-methyldioxan-3-one?
The canonical SMILES for 4-iodo-4-methyldioxan-3-one is CC1(I)CCOOC1=O.
What is the InChIKey of 4-iodo-4-methyldioxan-3-one?
The InChIKey is NOISXZBLUJFVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7IO3/c1-5(6)2-3-8-9-4(5)7/h2-3H2,1H3.
What are the key properties of 4-iodo-4-methyldioxan-3-one?
4-iodo-4-methyldioxan-3-one has a molecular weight of 242.01 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-4-methyldioxan-3-one is sourced from PubChem (CID 118558101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).