3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one

C23H40O9Si — CID 160968160

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one
SMILESCC1OC(=O)C(C)OC1=O.C[Si]1(C)CCCCO1.O=C1CCCCCO1.O=C1CCCCO1
InChIInChI=1S/C6H8O4.C6H10O2.C6H14OSi.C5H8O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-8(2)6-4-3-5-7-8;6-5-3-1-2-4-7-5/h3-4H,1-2H3;1-5H2;3-6H2,1-2H3;1-4H2
InChIKeySXWZLUQEQLHSOH-UHFFFAOYSA-N
MW488.65 g/mol
LogP3.68
Rot. Bonds

About 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one

3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one (PubChem CID 160968160) has the molecular formula C23H40O9Si and a molecular weight of 488.65 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one
PubChem CID160968160
Molecular FormulaC23H40O9Si
Molecular Weight488.65 g/mol
Exact Mass488.24
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one
SMILESCC1OC(=O)C(C)OC1=O.C[Si]1(C)CCCCO1.O=C1CCCCCO1.O=C1CCCCO1
InChIInChI=1S/C6H8O4.C6H10O2.C6H14OSi.C5H8O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-8(2)6-4-3-5-7-8;6-5-3-1-2-4-7-5/h3-4H,1-2H3;1-5H2;3-6H2,1-2H3;1-4H2
InChIKeySXWZLUQEQLHSOH-UHFFFAOYSA-N
XLogP3.68
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

6-methyloxan-2-one;oxepan-2-one
CID 167589650
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CID 67348621
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CID 70450916
1,11-dioxacycloicosane-2,12-dione
CID 15642894
1,8-dioxacyclopentadecane-2,7-dione
CID 172688052
3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one
CID 160572579
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
CID 18738133
6-methyl-1,4-dioxacycloheptadecane-5,17-dione
CID 19702284
formonitrile;oxepan-2-one
CID 174857419
1,8,17-trioxacyclopentacosane-2,7-dione
CID 150130718
1,6-dioxacyclohexadecane-2,5-dione
CID 22483454

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one (CID 160968160) is 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one is CC1OC(=O)C(C)OC1=O.C[Si]1(C)CCCCO1.O=C1CCCCCO1.O=C1CCCCO1.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one?
The InChIKey is SXWZLUQEQLHSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C6H10O2.C6H14OSi.C5H8O2/c1-3-5(7)10-4(2)6(8)9-3;7-6-4-2-1-3-5-8-6;1-8(2)6-4-3-5-7-8;6-5-3-1-2-4-7-5/h3-4H,1-2H3;1-5H2;3-6H2,1-2H3;1-4H2.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one?
3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one has a molecular weight of 488.65 g/mol, XLogP of 3.68, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;2,2-dimethyloxasilinane;oxan-2-one;oxepan-2-one is sourced from PubChem (CID 160968160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).