2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one

C6H10O3 — CID 165157557

IUPAC2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
SMILES[2H]C([2H])([2H])C1CC(=O)OC(C)O1
InChIInChI=1S/C6H10O3/c1-4-3-6(7)9-5(2)8-4/h4-5H,3H2,1-2H3/i1D3
InChIKeyHXVQLRIDSYIHGU-FIBGUPNXSA-N
MW133.16 g/mol
LogP0.68
Rot. Bonds1

About 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one

2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one (PubChem CID 165157557) has the molecular formula C6H10O3 and a molecular weight of 133.16 g/mol. Its IUPAC name is 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one.

Molecular Properties

Compound Name2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
PubChem CID165157557
Molecular FormulaC6H10O3
Molecular Weight133.16 g/mol
Exact Mass133.08
IUPAC Name2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one
SMILES[2H]C([2H])([2H])C1CC(=O)OC(C)O1
InChIInChI=1S/C6H10O3/c1-4-3-6(7)9-5(2)8-4/h4-5H,3H2,1-2H3/i1D3
InChIKeyHXVQLRIDSYIHGU-FIBGUPNXSA-N
XLogP0.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7R)-7-methyl-1,4-dioxepane-2,5-dione
CID 102007605
4-methyloxetan-2-one;oxetan-2-one
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6-methyl-2-(2-methylpropyl)-1,3-dioxan-4-one
CID 54189030
(3aS,5R,7aR)-5-methyl-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-one
CID 10997278
6-methyl-2-octyl-1,3-dioxan-4-one
CID 549723
5-acetyl-4-methyloxolan-2-one
CID 14713998
5-bromo-4,6-dimethyloxan-2-one
CID 130020674
ethane;2-methyl-1,3-dioxolan-4-one
CID 144647860
(4R,7E,9S,10R,13E,15R,16S)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041353
(4R,7Z,9R,10S,13Z,15R,16R)-9,15-dihydroxy-4,10,16-trimethyl-1,5,11-trioxacyclohexadeca-7,13-diene-2,6,12-trione
CID 163041350
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4S,5R)-4-methyl-5-(trifluoromethyl)oxolan-2-one
CID 131863829

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one?
The IUPAC name of 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one (CID 165157557) is 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one.
What is the SMILES notation for 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one?
The canonical SMILES for 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one is [2H]C([2H])([2H])C1CC(=O)OC(C)O1.
What is the InChIKey of 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one?
The InChIKey is HXVQLRIDSYIHGU-FIBGUPNXSA-N. The full InChI is InChI=1S/C6H10O3/c1-4-3-6(7)9-5(2)8-4/h4-5H,3H2,1-2H3/i1D3.
What are the key properties of 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one?
2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one has a molecular weight of 133.16 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-(trideuteriomethyl)-1,3-dioxan-4-one is sourced from PubChem (CID 165157557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).