3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane

C8H12O5 — CID 87489456

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
SMILESC1CO1.CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4.C2H4O/c1-3-5(7)10-4(2)6(8)9-3;1-2-3-1/h3-4H,1-2H3;1-2H2
InChIKeyXXZFYZZGGOPZIA-UHFFFAOYSA-N
MW188.18 g/mol
LogP-0.12
Rot. Bonds

About 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane

3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane (PubChem CID 87489456) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
PubChem CID87489456
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
SMILESC1CO1.CC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4.C2H4O/c1-3-5(7)10-4(2)6(8)9-3;1-2-3-1/h3-4H,1-2H3;1-2H2
InChIKeyXXZFYZZGGOPZIA-UHFFFAOYSA-N
XLogP-0.12
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Lactide
CID 7272
Diisopropyl oxalate
CID 69209
Lactide, L-
CID 107983
Ethyl 2-acetyloxypropanoate
CID 221166
Lactide, D-
CID 5325924
1,4-Dioxane-2,5-dione, 3,6-dimethyl-, (3R,6S)-rel-
CID 6950374
Methyl 2-acetoxypropanoate
CID 221165
3,6-Diethyl-1,4-dioxane-2,5-dione
CID 348832
3-methyl-1,4-Dioxane-2,5-dione
CID 10290813
3,5-Dimethyl-1,4-dioxane-2,6-dione
CID 21261964
1,4-Dioxane-2,5-dione--3,6-dimethyl-1,4-dioxane-2,5-dione (1/1)
CID 71391
(3S,6S)-3,6-Dimethyl-1,4-dioxane-2,5-dione;ethane-1,2-diol
CID 125226

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane (CID 87489456) is 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane is C1CO1.CC1OC(=O)C(C)OC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane?
The InChIKey is XXZFYZZGGOPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C2H4O/c1-3-5(7)10-4(2)6(8)9-3;1-2-3-1/h3-4H,1-2H3;1-2H2.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane?
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane has a molecular weight of 188.18 g/mol, XLogP of -0.12, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane is sourced from PubChem (CID 87489456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).