methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate

C11H18O6 — CID 138977838

IUPACmethyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate
SMILESCOC(=O)CCC1(CC(=O)OC)COCCO1
InChIInChI=1S/C11H18O6/c1-14-9(12)3-4-11(7-10(13)15-2)8-16-5-6-17-11/h3-8H2,1-2H3
InChIKeyCSRKPRMASCMRCV-UHFFFAOYSA-N
MW246.26 g/mol
LogP0.29
Rot. Bonds5

About methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate

methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate (PubChem CID 138977838) has the molecular formula C11H18O6 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate
PubChem CID138977838
Molecular FormulaC11H18O6
Molecular Weight246.26 g/mol
Exact Mass246.11
IUPAC Namemethyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate
SMILESCOC(=O)CCC1(CC(=O)OC)COCCO1
InChIInChI=1S/C11H18O6/c1-14-9(12)3-4-11(7-10(13)15-2)8-16-5-6-17-11/h3-8H2,1-2H3
InChIKeyCSRKPRMASCMRCV-UHFFFAOYSA-N
XLogP0.29
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate?
The IUPAC name of methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate (CID 138977838) is methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate?
The canonical SMILES for methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate is COC(=O)CCC1(CC(=O)OC)COCCO1.
What is the InChIKey of methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate?
The InChIKey is CSRKPRMASCMRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O6/c1-14-9(12)3-4-11(7-10(13)15-2)8-16-5-6-17-11/h3-8H2,1-2H3.
What are the key properties of methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate?
methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate has a molecular weight of 246.26 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-methoxy-2-oxoethyl)-1,4-dioxan-2-yl]propanoate is sourced from PubChem (CID 138977838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).