3-methoxy-3,4,4-trimethyloxetan-2-one

C7H12O3 — CID 12611183

IUPAC3-methoxy-3,4,4-trimethyloxetan-2-one
SMILESCOC1(C)C(=O)OC1(C)C
InChIInChI=1S/C7H12O3/c1-6(2)7(3,9-4)5(8)10-6/h1-4H3
InChIKeyJPYVITYFOQWQOM-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.73
Rot. Bonds1

About 3-methoxy-3,4,4-trimethyloxetan-2-one

3-methoxy-3,4,4-trimethyloxetan-2-one (PubChem CID 12611183) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is 3-methoxy-3,4,4-trimethyloxetan-2-one.

Molecular Properties

Compound Name3-methoxy-3,4,4-trimethyloxetan-2-one
PubChem CID12611183
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name3-methoxy-3,4,4-trimethyloxetan-2-one
SMILESCOC1(C)C(=O)OC1(C)C
InChIInChI=1S/C7H12O3/c1-6(2)7(3,9-4)5(8)10-6/h1-4H3
InChIKeyJPYVITYFOQWQOM-UHFFFAOYSA-N
XLogP0.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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4,4,5,5-tetramethyloxolan-2-one
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2,3,4-trimethoxy-2,3,4,6,6,10,10-heptamethyl-1,7,9-trioxaspiro[4.5]decan-8-one
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(5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-one
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2-methoxy-2-methylcyclopropan-1-one
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(3S,5S,6S)-5,6-dimethoxy-3,5,6-trimethyl-1,4-dioxan-2-one
CID 71415044
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
4,4,5,5-tetramethyldioxolan-3-one
CID 2755692
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CID 11019132
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
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CID 10707241

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3,4,4-trimethyloxetan-2-one?
The IUPAC name of 3-methoxy-3,4,4-trimethyloxetan-2-one (CID 12611183) is 3-methoxy-3,4,4-trimethyloxetan-2-one.
What is the SMILES notation for 3-methoxy-3,4,4-trimethyloxetan-2-one?
The canonical SMILES for 3-methoxy-3,4,4-trimethyloxetan-2-one is COC1(C)C(=O)OC1(C)C.
What is the InChIKey of 3-methoxy-3,4,4-trimethyloxetan-2-one?
The InChIKey is JPYVITYFOQWQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O3/c1-6(2)7(3,9-4)5(8)10-6/h1-4H3.
What are the key properties of 3-methoxy-3,4,4-trimethyloxetan-2-one?
3-methoxy-3,4,4-trimethyloxetan-2-one has a molecular weight of 144.17 g/mol, XLogP of 0.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3,4,4-trimethyloxetan-2-one is sourced from PubChem (CID 12611183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).