bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C34H48O12 — CID 71580140

IUPACbis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCOCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOCC)C1c1ccc(O)cc1
InChIInChI=1S/C34H48O12/c1-3-39-13-15-41-17-19-43-21-23-45-33(37)31-29(25-5-9-27(35)10-6-25)32(30(31)26-7-11-28(36)12-8-26)34(38)46-24-22-44-20-18-42-16-14-40-4-2/h5-12,29-32,35-36H,3-4,13-24H2,1-2H3
InChIKeyLTZUBFPSGMMAJC-UHFFFAOYSA-N
MW648.75 g/mol
LogP3.44
Rot. Bonds24

About bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580140) has the molecular formula C34H48O12 and a molecular weight of 648.75 g/mol. Its IUPAC name is bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580140
Molecular FormulaC34H48O12
Molecular Weight648.75 g/mol
Exact Mass648.31
IUPAC Namebis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCOCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOCC)C1c1ccc(O)cc1
InChIInChI=1S/C34H48O12/c1-3-39-13-15-41-17-19-43-21-23-45-33(37)31-29(25-5-9-27(35)10-6-25)32(30(31)26-7-11-28(36)12-8-26)34(38)46-24-22-44-20-18-42-16-14-40-4-2/h5-12,29-32,35-36H,3-4,13-24H2,1-2H3
InChIKeyLTZUBFPSGMMAJC-UHFFFAOYSA-N
XLogP3.44
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.75
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580140) is bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CCOCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOCC)C1c1ccc(O)cc1.
What is the InChIKey of bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is LTZUBFPSGMMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48O12/c1-3-39-13-15-41-17-19-43-21-23-45-33(37)31-29(25-5-9-27(35)10-6-25)32(30(31)26-7-11-28(36)12-8-26)34(38)46-24-22-44-20-18-42-16-14-40-4-2/h5-12,29-32,35-36H,3-4,13-24H2,1-2H3.
What are the key properties of bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 648.75 g/mol, XLogP of 3.44, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).