methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate

C12H20O6 — CID 11414283

IUPACmethyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OCC(C)(C)CO1
InChIInChI=1S/C12H20O6/c1-11(2)7-17-12(18-8-11,5-9(13)15-3)6-10(14)16-4/h5-8H2,1-4H3
InChIKeyIDEYTHISOUHFDA-UHFFFAOYSA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds4

About methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate

methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate (PubChem CID 11414283) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate
PubChem CID11414283
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OCC(C)(C)CO1
InChIInChI=1S/C12H20O6/c1-11(2)7-17-12(18-8-11,5-9(13)15-3)6-10(14)16-4/h5-8H2,1-4H3
InChIKeyIDEYTHISOUHFDA-UHFFFAOYSA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate?
The IUPAC name of methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate (CID 11414283) is methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate.
What is the SMILES notation for methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate?
The canonical SMILES for methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate is COC(=O)CC1(CC(=O)OC)OCC(C)(C)CO1.
What is the InChIKey of methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate?
The InChIKey is IDEYTHISOUHFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2)7-17-12(18-8-11,5-9(13)15-3)6-10(14)16-4/h5-8H2,1-4H3.
What are the key properties of methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate?
methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methoxy-2-oxoethyl)-5,5-dimethyl-1,3-dioxan-2-yl]acetate is sourced from PubChem (CID 11414283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).