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

C17H24O12 — CID 157432125

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate
SMILESCC1OC(=O)C(C)OC1=O.COC(C)C(=O)OCC(C)=O.O=C1COC(=O)CO1
InChIInChI=1S/C7H12O4.C6H8O4.C4H4O4/c1-5(8)4-11-7(9)6(2)10-3;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6H,4H2,1-3H3;3-4H,1-2H3;1-2H2
InChIKeyBQQYGPCWBPNLET-UHFFFAOYSA-N
MW420.37 g/mol
LogP-0.90
Rot. Bonds4

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

3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate (PubChem CID 157432125) has the molecular formula C17H24O12 and a molecular weight of 420.37 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate
PubChem CID157432125
Molecular FormulaC17H24O12
Molecular Weight420.37 g/mol
Exact Mass420.13
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate
SMILESCC1OC(=O)C(C)OC1=O.COC(C)C(=O)OCC(C)=O.O=C1COC(=O)CO1
InChIInChI=1S/C7H12O4.C6H8O4.C4H4O4/c1-5(8)4-11-7(9)6(2)10-3;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6H,4H2,1-3H3;3-4H,1-2H3;1-2H2
InChIKeyBQQYGPCWBPNLET-UHFFFAOYSA-N
XLogP-0.90
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.37
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate with MolForge

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Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione;formic acid;1-methoxypropan-2-one;oxepan-2-one
CID 160572579
3,6-dimethyl-1,4-dioxane-2,5-dione
CID 7272
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;2-methoxyethanol;2-methoxyethyl 2-hydroxypropanoate
CID 161085919
3,6-dimethyl-1,4-dioxane-2,5-dione;methane;3-oxobutan-2-yl 2-hydroxypropanoate;3-oxopentan-2-yl 2-hydroxypropanoate
CID 163618051
4-(2-methoxypropyl)-3-methyloxetan-2-one
CID 21337451
3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;1,4-dioxepan-5-one;4-(2-methoxyethoxy)butan-2-one;7-methoxyheptan-2-one;(2-methoxy-2-oxoethyl) propanoate;4-methoxypentan-2-one;4-methyloxetan-2-one;methyl 2-oxopropanoate;oxepan-2-one
CID 161456090
3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate
CID 158474639
3,3-dimethylbutan-2-one;2-(2-methoxypropanoyloxy)acetic acid
CID 162206805
3-(2-oxopropyl)oxolane-2,4-dione
CID 54005196

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-oxopropyl 2-methoxypropanoate?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate (CID 157432125) is 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate is CC1OC(=O)C(C)OC1=O.COC(C)C(=O)OCC(C)=O.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-oxopropyl 2-methoxypropanoate?
The InChIKey is BQQYGPCWBPNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4.C6H8O4.C4H4O4/c1-5(8)4-11-7(9)6(2)10-3;1-3-5(7)10-4(2)6(8)9-3;5-3-1-7-4(6)2-8-3/h6H,4H2,1-3H3;3-4H,1-2H3;1-2H2.
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate?
3,6-dimethyl-1,4-dioxane-2,5-dione;1,4-dioxane-2,5-dione;2-oxopropyl 2-methoxypropanoate has a molecular weight of 420.37 g/mol, XLogP of -0.90, 4 rotatable bonds, 0 hydrogen bond donors, and 12 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-oxopropyl 2-methoxypropanoate is sourced from PubChem (CID 157432125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).