bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate

C14H18O8 — CID 15500945

IUPACbis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate
SMILESCOCCOC(=O)c1c(O)ccc(O)c1C(=O)OCCOC
InChIInChI=1S/C14H18O8/c1-19-5-7-21-13(17)11-9(15)3-4-10(16)12(11)14(18)22-8-6-20-2/h3-4,15-16H,5-8H2,1-2H3
InChIKeyXPTZKSVIHBLSSX-UHFFFAOYSA-N
MW314.29 g/mol
LogP0.70
Rot. Bonds8

About bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate

bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate (PubChem CID 15500945) has the molecular formula C14H18O8 and a molecular weight of 314.29 g/mol. Its IUPAC name is bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate
PubChem CID15500945
Molecular FormulaC14H18O8
Molecular Weight314.29 g/mol
Exact Mass314.10
IUPAC Namebis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate
SMILESCOCCOC(=O)c1c(O)ccc(O)c1C(=O)OCCOC
InChIInChI=1S/C14H18O8/c1-19-5-7-21-13(17)11-9(15)3-4-10(16)12(11)14(18)22-8-6-20-2/h3-4,15-16H,5-8H2,1-2H3
InChIKeyXPTZKSVIHBLSSX-UHFFFAOYSA-N
XLogP0.70
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,6-dihydroxy-N-(2-methoxyethoxy)benzamide
CID 103890596
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 158057497
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
azane;2-methoxyethyl benzoate
CID 174560204
2-methoxyethyl 3-(2-chloroethyl)-2,4-diethyl-6-hydroxybenzoate
CID 11771428
2-methoxyethyl 3-fluoro-6-hydroxy-2,4-diphenylbenzoate
CID 24786855
2,6-dihydroxy-N-(2-methoxyethyl)benzamide
CID 103748859
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-amino-6-chlorobenzoate
CID 104563019
2-methoxyethyl 5-methylthiophene-2-carboxylate
CID 78830752
2-methoxyethyl 4-methyl-2,5-dipyridin-4-yl-1H-pyrrole-3-carboxylate
CID 18470736
2-methoxyethyl 3-chlorosulfonyl-2,6-difluorobenzoate
CID 65373920

Frequently Asked Questions

What is the IUPAC name of bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate?
The IUPAC name of bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate (CID 15500945) is bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate.
What is the SMILES notation for bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate?
The canonical SMILES for bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate is COCCOC(=O)c1c(O)ccc(O)c1C(=O)OCCOC.
What is the InChIKey of bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate?
The InChIKey is XPTZKSVIHBLSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O8/c1-19-5-7-21-13(17)11-9(15)3-4-10(16)12(11)14(18)22-8-6-20-2/h3-4,15-16H,5-8H2,1-2H3.
What are the key properties of bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate?
bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate has a molecular weight of 314.29 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methoxyethyl) 3,6-dihydroxybenzene-1,2-dicarboxylate is sourced from PubChem (CID 15500945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).