methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate

C9H10O8 — CID 46910977

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OC(=O)OC1=O
InChIInChI=1S/C9H10O8/c1-14-5(10)3-9(4-6(11)15-2)7(12)16-8(13)17-9/h3-4H2,1-2H3
InChIKeyUDBIEJJJGSDRIA-UHFFFAOYSA-N
MW246.17 g/mol
LogP-0.46
Rot. Bonds4

About methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate

methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate (PubChem CID 46910977) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate
PubChem CID46910977
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OC(=O)OC1=O
InChIInChI=1S/C9H10O8/c1-14-5(10)3-9(4-6(11)15-2)7(12)16-8(13)17-9/h3-4H2,1-2H3
InChIKeyUDBIEJJJGSDRIA-UHFFFAOYSA-N
XLogP-0.46
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate (CID 46910977) is methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate is COC(=O)CC1(CC(=O)OC)OC(=O)OC1=O.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is UDBIEJJJGSDRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O8/c1-14-5(10)3-9(4-6(11)15-2)7(12)16-8(13)17-9/h3-4H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 246.17 g/mol, XLogP of -0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 46910977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).