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

C14H18O7 — CID 155584738

IUPACdimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC(OC)OC)cc1C(=O)OC
InChIInChI=1S/C14H18O7/c1-17-12(18-2)8-21-9-5-6-10(13(15)19-3)11(7-9)14(16)20-4/h5-7,12H,8H2,1-4H3
InChIKeyWNTJULFQEHEKSF-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.26
Rot. Bonds7

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

dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate (PubChem CID 155584738) has the molecular formula C14H18O7 and a molecular weight of 298.29 g/mol. Its IUPAC name is dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
PubChem CID155584738
Molecular FormulaC14H18O7
Molecular Weight298.29 g/mol
Exact Mass298.11
IUPAC Namedimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC(OC)OC)cc1C(=O)OC
InChIInChI=1S/C14H18O7/c1-17-12(18-2)8-21-9-5-6-10(13(15)19-3)11(7-9)14(16)20-4/h5-7,12H,8H2,1-4H3
InChIKeyWNTJULFQEHEKSF-UHFFFAOYSA-N
XLogP1.26
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2,2-dimethoxyethoxy)-2-hydroxyphenyl]ethanone
CID 91620245
dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
CID 69421609
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
methyl 4-(2,3-dihydroxypropoxy)-2-hydroxybenzoate
CID 44521947
4-(2,2-dimethoxyethoxy)-1,2-dimethylbenzene
CID 66223394
dimethyl 4-(2,2,3,3,4,4,5,5-octafluoropentoxy)benzene-1,2-dicarboxylate
CID 170857446
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate (CID 155584738) is dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCC(OC)OC)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate?
The InChIKey is WNTJULFQEHEKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O7/c1-17-12(18-2)8-21-9-5-6-10(13(15)19-3)11(7-9)14(16)20-4/h5-7,12H,8H2,1-4H3.
What are the key properties of dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate?
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate has a molecular weight of 298.29 g/mol, XLogP of 1.26, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 155584738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).