dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate

C12H12O6 — CID 54350444

IUPACdimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC=O)cc1C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-11(14)9-4-3-8(18-6-5-13)7-10(9)12(15)17-2/h3-5,7H,6H2,1-2H3
InChIKeyRLHVFZYQCMCUDD-UHFFFAOYSA-N
MW252.22 g/mol
LogP0.84
Rot. Bonds5

About dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate

dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate (PubChem CID 54350444) has the molecular formula C12H12O6 and a molecular weight of 252.22 g/mol. Its IUPAC name is dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
PubChem CID54350444
Molecular FormulaC12H12O6
Molecular Weight252.22 g/mol
Exact Mass252.06
IUPAC Namedimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC=O)cc1C(=O)OC
InChIInChI=1S/C12H12O6/c1-16-11(14)9-4-3-8(18-6-5-13)7-10(9)12(15)17-2/h3-5,7H,6H2,1-2H3
InChIKeyRLHVFZYQCMCUDD-UHFFFAOYSA-N
XLogP0.84
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
2-[3-hydroxy-4-(4-methoxybenzoyl)phenoxy]acetaldehyde
CID 54363889
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
methyl 2-hydroxy-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]benzoate
CID 15532242
dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
CID 170857446
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
methyl 2-ethenyl-5-ethoxybenzoate
CID 45094065
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate (CID 54350444) is dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCC=O)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate?
The InChIKey is RLHVFZYQCMCUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O6/c1-16-11(14)9-4-3-8(18-6-5-13)7-10(9)12(15)17-2/h3-5,7H,6H2,1-2H3.
What are the key properties of dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate?
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate has a molecular weight of 252.22 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 54350444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).