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

C10H14O7 — CID 67678541

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one
SMILESCC1OC(=O)C(C)OC1=O.O=C1COCCO1
InChIInChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-3-6-1-2-7-4/h3-4H,1-2H3;1-3H2
InChIKeyVHXPUBADRRFLKN-UHFFFAOYSA-N
MW246.21 g/mol
LogP-0.58
Rot. Bonds

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

3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one (PubChem CID 67678541) has the molecular formula C10H14O7 and a molecular weight of 246.21 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one
PubChem CID67678541
Molecular FormulaC10H14O7
Molecular Weight246.21 g/mol
Exact Mass246.07
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one
SMILESCC1OC(=O)C(C)OC1=O.O=C1COCCO1
InChIInChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-3-6-1-2-7-4/h3-4H,1-2H3;1-3H2
InChIKeyVHXPUBADRRFLKN-UHFFFAOYSA-N
XLogP-0.58
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one (CID 67678541) is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one is CC1OC(=O)C(C)OC1=O.O=C1COCCO1.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one?
The InChIKey is VHXPUBADRRFLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C4H6O3/c1-3-5(7)10-4(2)6(8)9-3;5-4-3-6-1-2-7-4/h3-4H,1-2H3;1-3H2.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one?
3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one has a molecular weight of 246.21 g/mol, XLogP of -0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxan-2-one is sourced from PubChem (CID 67678541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).