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

C32H44O12 — CID 71580038

IUPACbis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOC)C1c1ccc(O)cc1
InChIInChI=1S/C32H44O12/c1-37-11-13-39-15-17-41-19-21-43-31(35)29-27(23-3-7-25(33)8-4-23)30(28(29)24-5-9-26(34)10-6-24)32(36)44-22-20-42-18-16-40-14-12-38-2/h3-10,27-30,33-34H,11-22H2,1-2H3
InChIKeyYLWNRYYVKDHEBZ-UHFFFAOYSA-N
MW620.69 g/mol
LogP2.66
Rot. Bonds22

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

bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580038) has the molecular formula C32H44O12 and a molecular weight of 620.69 g/mol. Its IUPAC name is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580038
Molecular FormulaC32H44O12
Molecular Weight620.69 g/mol
Exact Mass620.28
IUPAC Namebis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOC)C1c1ccc(O)cc1
InChIInChI=1S/C32H44O12/c1-37-11-13-39-15-17-41-19-21-43-31(35)29-27(23-3-7-25(33)8-4-23)30(28(29)24-5-9-26(34)10-6-24)32(36)44-22-20-42-18-16-40-14-12-38-2/h3-10,27-30,33-34H,11-22H2,1-2H3
InChIKeyYLWNRYYVKDHEBZ-UHFFFAOYSA-N
XLogP2.66
TPSA148.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.69
LogP ≤ 52.66
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-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580038) is bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is COCCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOCCOC)C1c1ccc(O)cc1.
What is the InChIKey of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is YLWNRYYVKDHEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O12/c1-37-11-13-39-15-17-41-19-21-43-31(35)29-27(23-3-7-25(33)8-4-23)30(28(29)24-5-9-26(34)10-6-24)32(36)44-22-20-42-18-16-40-14-12-38-2/h3-10,27-30,33-34H,11-22H2,1-2H3.
What are the key properties of bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 620.69 g/mol, XLogP of 2.66, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).