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

C9H12O7 — CID 547992

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OCOC1=O
InChIInChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)8(12)15-5-16-9/h3-5H2,1-2H3
InChIKeyLUNFBLOSJFIJHC-UHFFFAOYSA-N
MW232.19 g/mol
LogP-0.62
Rot. Bonds4

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

methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 547992) has the molecular formula C9H12O7 and a molecular weight of 232.19 g/mol. Its IUPAC name is methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID547992
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)OCOC1=O
InChIInChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)8(12)15-5-16-9/h3-5H2,1-2H3
InChIKeyLUNFBLOSJFIJHC-UHFFFAOYSA-N
XLogP-0.62
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate (CID 547992) is methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate is COC(=O)CC1(CC(=O)OC)OCOC1=O.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is LUNFBLOSJFIJHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)8(12)15-5-16-9/h3-5H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 232.19 g/mol, XLogP of -0.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2-methoxy-2-oxoethyl)-5-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 547992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).