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

C9H12O7 — CID 10263319

IUPACmethyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)COC(=O)O1
InChIInChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)5-15-8(12)16-9/h3-5H2,1-2H3
InChIKeyVXJKZPFTLIABMM-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.02
Rot. Bonds4

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

methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate (PubChem CID 10263319) 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)-2-oxo-1,3-dioxolan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate
PubChem CID10263319
Molecular FormulaC9H12O7
Molecular Weight232.19 g/mol
Exact Mass232.06
IUPAC Namemethyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate
SMILESCOC(=O)CC1(CC(=O)OC)COC(=O)O1
InChIInChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)5-15-8(12)16-9/h3-5H2,1-2H3
InChIKeyVXJKZPFTLIABMM-UHFFFAOYSA-N
XLogP0.02
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 ≤ 50.02
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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Related Compounds

Dimethyl 2,2'-(1,3-dioxolane-2,2-diyl)diacetate
CID 228900
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
CID 45103168
methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 102452517
1,3-Dioxolane-4,4-diacetic acid, 5-oxo-, dimethyl ester
CID 547992
2-[4-(Carboxymethyl)-1,3-dioxolan-4-yl]acetic acid
CID 21499978
Methyl 2-[4-(2-methoxy-2-oxoethyl)-2,5-dioxo-1,3-dioxolan-4-yl]acetate
CID 46910977
dimethyl (4R,5S)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 59888150
diethyl (4R,5S)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 59888151
dimethyl (4S,5S)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 69892459
dimethyl (4S,5R)-4-(2-methoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 70140169
diethyl (4S,5R)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 70153330
Trimethyl 2-ethoxycarbonyloxypropane-1,2,3-tricarboxylate
CID 87385833

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate?
The IUPAC name of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate (CID 10263319) is methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate?
The canonical SMILES for methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate is COC(=O)CC1(CC(=O)OC)COC(=O)O1.
What is the InChIKey of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate?
The InChIKey is VXJKZPFTLIABMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O7/c1-13-6(10)3-9(4-7(11)14-2)5-15-8(12)16-9/h3-5H2,1-2H3.
What are the key properties of methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate?
methyl 2-[4-(2-methoxy-2-oxoethyl)-2-oxo-1,3-dioxolan-4-yl]acetate has a molecular weight of 232.19 g/mol, XLogP of 0.02, 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)-2-oxo-1,3-dioxolan-4-yl]acetate is sourced from PubChem (CID 10263319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).