bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate

C20H30O8 — CID 121376026

IUPACbis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate
SMILESCCOC(C)OC(C)OC(=O)c1cccc(C(=O)OC(C)OC(C)OCC)c1
InChIInChI=1S/C20H30O8/c1-7-23-13(3)25-15(5)27-19(21)17-10-9-11-18(12-17)20(22)28-16(6)26-14(4)24-8-2/h9-16H,7-8H2,1-6H3
InChIKeyFSNJEHSEKRYMAJ-UHFFFAOYSA-N
MW398.45 g/mol
LogP3.49
Rot. Bonds12

About bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate

bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate (PubChem CID 121376026) has the molecular formula C20H30O8 and a molecular weight of 398.45 g/mol. Its IUPAC name is bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate
PubChem CID121376026
Molecular FormulaC20H30O8
Molecular Weight398.45 g/mol
Exact Mass398.19
IUPAC Namebis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate
SMILESCCOC(C)OC(C)OC(=O)c1cccc(C(=O)OC(C)OC(C)OCC)c1
InChIInChI=1S/C20H30O8/c1-7-23-13(3)25-15(5)27-19(21)17-10-9-11-18(12-17)20(22)28-16(6)26-14(4)24-8-2/h9-16H,7-8H2,1-6H3
InChIKeyFSNJEHSEKRYMAJ-UHFFFAOYSA-N
XLogP3.49
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(1-ethoxyethoxy)ethoxy]ethyl benzoate
CID 175094889
2-(1-ethoxyethoxy)-1-phenylpropan-1-one
CID 13311945
diethyl benzene-1,3-dicarboxylate
CID 12491
[(1R,2S)-2-benzoyloxy-1,2-diethoxyethyl] benzoate
CID 92529627
3-(1-butan-2-yloxypropoxycarbonyl)benzoic acid
CID 174519149
1-ethoxyethyl 4-ethenylbenzoate
CID 23124798
bis[(2R)-nonan-2-yl] benzene-1,3-dicarboxylate
CID 100928523
bis(3-methylpentyl) benzene-1,3-dicarboxylate
CID 67161864
3-(1,3-dihydroxypropan-2-yloxycarbonyl)benzoic acid
CID 18916248
bis(6-ethyloctan-3-yl) benzene-1,3-dicarboxylate
CID 91741149
1-ethoxypropan-2-yl 3-chlorobenzoate
CID 71145006
ethyl 3-acetylbenzoate
CID 11298463

Frequently Asked Questions

What is the IUPAC name of bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The IUPAC name of bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate (CID 121376026) is bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate.
What is the SMILES notation for bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The canonical SMILES for bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate is CCOC(C)OC(C)OC(=O)c1cccc(C(=O)OC(C)OC(C)OCC)c1.
What is the InChIKey of bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate?
The InChIKey is FSNJEHSEKRYMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O8/c1-7-23-13(3)25-15(5)27-19(21)17-10-9-11-18(12-17)20(22)28-16(6)26-14(4)24-8-2/h9-16H,7-8H2,1-6H3.
What are the key properties of bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate?
bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate has a molecular weight of 398.45 g/mol, XLogP of 3.49, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(1-ethoxyethoxy)ethyl] benzene-1,3-dicarboxylate is sourced from PubChem (CID 121376026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).