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

C13H20O10 — CID 155926845

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol
SMILESCC1OC(=O)C(C)OC1=O.COCCO.O=C1COC(=O)CO1
InChIInChI=1S/C6H8O4.C4H4O4.C3H8O2/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;1-5-3-2-4/h3-4H,1-2H3;1-2H2;4H,2-3H2,1H3
InChIKeyVNEFDAQIOSJTCT-UHFFFAOYSA-N
MW336.29 g/mol
LogP-1.43
Rot. Bonds2

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

3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol (PubChem CID 155926845) has the molecular formula C13H20O10 and a molecular weight of 336.29 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol
PubChem CID155926845
Molecular FormulaC13H20O10
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol
SMILESCC1OC(=O)C(C)OC1=O.COCCO.O=C1COC(=O)CO1
InChIInChI=1S/C6H8O4.C4H4O4.C3H8O2/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;1-5-3-2-4/h3-4H,1-2H3;1-2H2;4H,2-3H2,1H3
InChIKeyVNEFDAQIOSJTCT-UHFFFAOYSA-N
XLogP-1.43
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 5-1.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-dioxane-2,5-dione;2-methoxyethanol?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol (CID 155926845) is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol is CC1OC(=O)C(C)OC1=O.COCCO.O=C1COC(=O)CO1.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol?
The InChIKey is VNEFDAQIOSJTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4.C4H4O4.C3H8O2/c1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3;1-5-3-2-4/h3-4H,1-2H3;1-2H2;4H,2-3H2,1H3.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol?
3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol has a molecular weight of 336.29 g/mol, XLogP of -1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-methoxyethanol is sourced from PubChem (CID 155926845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).