3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane

C12H20O8 — CID 139913300

IUPAC3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane
SMILESCC.CC.COC(=O)CC(=O)OC1OC(=O)CC(=O)O1
InChIInChI=1S/C8H8O8.2C2H6/c1-13-4(9)2-5(10)14-8-15-6(11)3-7(12)16-8;2*1-2/h8H,2-3H2,1H3;2*1-2H3
InChIKeyBYRGQCDSFDUFAT-UHFFFAOYSA-N
MW292.28 g/mol
LogP0.92
Rot. Bonds3

About 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane

3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane (PubChem CID 139913300) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane.

Molecular Properties

Compound Name3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane
PubChem CID139913300
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane
SMILESCC.CC.COC(=O)CC(=O)OC1OC(=O)CC(=O)O1
InChIInChI=1S/C8H8O8.2C2H6/c1-13-4(9)2-5(10)14-8-15-6(11)3-7(12)16-8;2*1-2/h8H,2-3H2,1H3;2*1-2H3
InChIKeyBYRGQCDSFDUFAT-UHFFFAOYSA-N
XLogP0.92
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-1,3-dioxane-4,6-dione
CID 53405380
CID 87726616
CID 87726616
methyl 3-(3,3-dimethyl-6-oxooxan-2-yl)propanoate
CID 15883124
1-O-methyl 4-O-(4-oxocyclohexyl) butanedioate
CID 86087794
dimethyl propanedioate;methanesulfonic acid
CID 172769091
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
bis(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate;1-O-methyl 3-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) propanedioate
CID 163506972
methyl 2-[(2S)-2-methyl-4-oxooxetan-2-yl]acetate
CID 11019132
methyl 3-(cyclopropen-1-yl)propanoate
CID 159965335
methyl 3-(oxetan-3-yl)-3-oxopropanoate
CID 137371745
3-O-(cyclopropen-1-yl) 1-O-methyl propanedioate
CID 123707341
methyl 3-(bromomethyl)but-3-enoate
CID 46201260

Frequently Asked Questions

What is the IUPAC name of 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane?
The IUPAC name of 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane (CID 139913300) is 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane.
What is the SMILES notation for 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane?
The canonical SMILES for 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane is CC.CC.COC(=O)CC(=O)OC1OC(=O)CC(=O)O1.
What is the InChIKey of 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane?
The InChIKey is BYRGQCDSFDUFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O8.2C2H6/c1-13-4(9)2-5(10)14-8-15-6(11)3-7(12)16-8;2*1-2/h8H,2-3H2,1H3;2*1-2H3.
What are the key properties of 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane?
3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane has a molecular weight of 292.28 g/mol, XLogP of 0.92, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4,6-dioxo-1,3-dioxan-2-yl) 1-O-methyl propanedioate;ethane is sourced from PubChem (CID 139913300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).