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

C28H36O10 — CID 71580036

IUPACbis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOC)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O10/c1-33-11-13-35-15-17-37-27(31)25-23(19-3-7-21(29)8-4-19)26(24(25)20-5-9-22(30)10-6-20)28(32)38-18-16-36-14-12-34-2/h3-10,23-26,29-30H,11-18H2,1-2H3
InChIKeyDSUHEMBBRBEXLE-UHFFFAOYSA-N
MW532.59 g/mol
LogP2.62
Rot. Bonds16

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

bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580036) has the molecular formula C28H36O10 and a molecular weight of 532.59 g/mol. Its IUPAC name is bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580036
Molecular FormulaC28H36O10
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Namebis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCOCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOC)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O10/c1-33-11-13-35-15-17-37-27(31)25-23(19-3-7-21(29)8-4-19)26(24(25)20-5-9-22(30)10-6-20)28(32)38-18-16-36-14-12-34-2/h3-10,23-26,29-30H,11-18H2,1-2H3
InChIKeyDSUHEMBBRBEXLE-UHFFFAOYSA-N
XLogP2.62
TPSA129.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580036) is bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is COCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCOC)C1c1ccc(O)cc1.
What is the InChIKey of bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is DSUHEMBBRBEXLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O10/c1-33-11-13-35-15-17-37-27(31)25-23(19-3-7-21(29)8-4-19)26(24(25)20-5-9-22(30)10-6-20)28(32)38-18-16-36-14-12-34-2/h3-10,23-26,29-30H,11-18H2,1-2H3.
What are the key properties of bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 532.59 g/mol, XLogP of 2.62, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2-methoxyethoxy)ethyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).