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

C6H8O4 — CID 7272

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
InChIKeyJJTUDXZGHPGLLC-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.14
Rot. Bonds

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

3,6-dimethyl-1,4-dioxane-2,5-dione (PubChem CID 7272) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione
PubChem CID7272
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione
SMILESCC1OC(=O)C(C)OC1=O
InChIInChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3
InChIKeyJJTUDXZGHPGLLC-UHFFFAOYSA-N
XLogP-0.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 156591924
(3S,6S,9S,12S,15S,18S,21S)-3,6,9,12,15,18,21-heptamethyl-1,4,7,10,13,16,19-heptaoxacyclohenicosane-2,5,8,11,14,17,20-heptone
CID 101423086
3,6-dimethyl-1,4-dioxane-2,5-dione;(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;(3R,6R)-3,6-dimethyl-1,4-dioxane-2,5-dione
CID 163835572
3,6-dimethyl-1,4-dioxane-2,5-dione;oxirane
CID 87489456
tricalcium;3,6-dimethyl-1,4-dioxane-2,5-dione;hydride;phosphoric acid
CID 173156973
3,6-dimethyl-1,4-dioxane-2,5-dione;prop-2-enoic acid
CID 68522917
(3S,6S)-3-(hydroxymethyl)-6-methyl-1,4-dioxane-2,5-dione
CID 59819049
(5R)-2,5-dimethyl-1,3-dioxolan-4-one
CID 129027651
6-methyl-1,4-dioxane-2,3,5-trione
CID 87163287
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(3S,4R)-4-cyclohexyl-3-methyloxetan-2-one
CID 11275238
3-benzyl-6-methyl-1,4-dioxane-2,5-dione
CID 23504963

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione (CID 7272) is 3,6-dimethyl-1,4-dioxane-2,5-dione.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione is CC1OC(=O)C(C)OC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione?
The InChIKey is JJTUDXZGHPGLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-3-5(7)10-4(2)6(8)9-3/h3-4H,1-2H3.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione?
3,6-dimethyl-1,4-dioxane-2,5-dione has a molecular weight of 144.13 g/mol, XLogP of -0.14, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione is sourced from PubChem (CID 7272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).