3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione

C43H78O29 — CID 159702016

IUPAC3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione
SMILESCC(O)C(=O)O.CC1OC(=O)C(C)OC1=O.COCCOCCO.COCCOCCO.COCCOCCOC(=O)C(C)O.COCCOCCOC(=O)C(C)OC(=O)CCC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C12H20O8.C8H16O5.C6H8O4.2C5H12O3.C4H4O3.C3H6O3/c1-9(20-11(15)4-3-10(13)14)12(16)19-8-7-18-6-5-17-2;1-7(9)8(10)13-6-5-12-4-3-11-2;1-3-5(7)10-4(2)6(8)9-3;2*1-7-4-5-8-3-2-6;5-3-1-2-4(6)7-3;1-2(4)3(5)6/h9H,3-8H2,1-2H3,(H,13,14);7,9H,3-6H2,1-2H3;3-4H,1-2H3;2*6H,2-5H2,1H3;1-2H2;2,4H,1H3,(H,5,6)
InChIKeyMXSWRQODLSINML-UHFFFAOYSA-N
MW1059.07 g/mol
LogP-1.99
Rot. Bonds29

About 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione

3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione (PubChem CID 159702016) has the molecular formula C43H78O29 and a molecular weight of 1059.07 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione.

Molecular Properties

Compound Name3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione
PubChem CID159702016
Molecular FormulaC43H78O29
Molecular Weight1059.07 g/mol
Exact Mass1058.46
IUPAC Name3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione
SMILESCC(O)C(=O)O.CC1OC(=O)C(C)OC1=O.COCCOCCO.COCCOCCO.COCCOCCOC(=O)C(C)O.COCCOCCOC(=O)C(C)OC(=O)CCC(=O)O.O=C1CCC(=O)O1
InChIInChI=1S/C12H20O8.C8H16O5.C6H8O4.2C5H12O3.C4H4O3.C3H6O3/c1-9(20-11(15)4-3-10(13)14)12(16)19-8-7-18-6-5-17-2;1-7(9)8(10)13-6-5-12-4-3-11-2;1-3-5(7)10-4(2)6(8)9-3;2*1-7-4-5-8-3-2-6;5-3-1-2-4(6)7-3;1-2(4)3(5)6/h9H,3-8H2,1-2H3,(H,13,14);7,9H,3-6H2,1-2H3;3-4H,1-2H3;2*6H,2-5H2,1H3;1-2H2;2,4H,1H3,(H,5,6)
InChIKeyMXSWRQODLSINML-UHFFFAOYSA-N
XLogP-1.99
TPSA404.23 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001059.07
LogP ≤ 5-1.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione with MolForge

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Related Compounds

3,6-dimethyl-1,4-dioxane-2,5-dione;2-methoxyethanol;2-methoxyethyl 2-hydroxypropanoate
CID 161085919
2-hydroxypropanoic acid;2-[2-(2-methoxyethoxy)ethoxy]ethanol
CID 86606251
1-O-[2-[2-(2-hydroxypropanoyloxy)ethoxy]ethyl] 4-O-(1-methoxy-1-oxopropan-2-yl) butanedioate
CID 162489296
3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-hydroxypropanoyloxy)propanoic acid);methane;dihydrate
CID 158474639
bis[1-(2-hydroxyethoxy)-1-oxopropan-2-yl] butanedioate
CID 162489298
4-[2-[1-(3-hydroxypropoxy)-1-oxopropan-2-yl]oxy-2-oxoethoxy]-4-oxobutanoic acid
CID 58041440
2-ethoxyethanol;4-(2-ethoxyethoxy)-4-oxobutanoic acid;4-O-[3-[4-(2-ethoxyethoxy)-4-oxobutanoyl]oxy-2-[[4-(2-ethoxyethoxy)-4-oxobutanoyl]oxymethyl]-2-(hexadecanoylamino)propyl] 1-O-(2-ethoxyethyl) butanedioate;oxolane-2,5-dione
CID 159167859
3,6-dimethyl-1,4-dioxane-2,5-dione;1-(1-hydroxypentan-3-yl)pyrrolidin-2-one;methane;[1-oxo-1-[3-(2-oxopyrrolidin-1-yl)pentoxy]propan-2-yl] 2-hydroxypropanoate;phosphanylphosphinous acid;vanadium
CID 165074520
2-methoxyethyl 2-(2-methoxyacetyl)oxypropanoate
CID 159353149
2-(2-hydroxyethoxy)ethyl (2S)-2-aminopropanoate
CID 131864159
2-hydroxyethyl (2R)-2-hydroxypropanoate
CID 14273570
4-[2-[6-[2-(2-hydroxyethoxy)ethoxy]-2-methoxyhexoxy]ethoxy]-4-oxobutanoic acid
CID 88546918

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione?
The IUPAC name of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione (CID 159702016) is 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione.
What is the SMILES notation for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione?
The canonical SMILES for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione is CC(O)C(=O)O.CC1OC(=O)C(C)OC1=O.COCCOCCO.COCCOCCO.COCCOCCOC(=O)C(C)O.COCCOCCOC(=O)C(C)OC(=O)CCC(=O)O.O=C1CCC(=O)O1.
What is the InChIKey of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione?
The InChIKey is MXSWRQODLSINML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O8.C8H16O5.C6H8O4.2C5H12O3.C4H4O3.C3H6O3/c1-9(20-11(15)4-3-10(13)14)12(16)19-8-7-18-6-5-17-2;1-7(9)8(10)13-6-5-12-4-3-11-2;1-3-5(7)10-4(2)6(8)9-3;2*1-7-4-5-8-3-2-6;5-3-1-2-4(6)7-3;1-2(4)3(5)6/h9H,3-8H2,1-2H3,(H,13,14);7,9H,3-6H2,1-2H3;3-4H,1-2H3;2*6H,2-5H2,1H3;1-2H2;2,4H,1H3,(H,5,6).
What are the key properties of 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione?
3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione has a molecular weight of 1059.07 g/mol, XLogP of -1.99, 29 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,4-dioxane-2,5-dione;2-hydroxypropanoic acid;bis(2-(2-methoxyethoxy)ethanol);4-[1-[2-(2-methoxyethoxy)ethoxy]-1-oxopropan-2-yl]oxy-4-oxobutanoic acid;2-(2-methoxyethoxy)ethyl 2-hydroxypropanoate;oxolane-2,5-dione is sourced from PubChem (CID 159702016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).