bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C28H36O8 — CID 71579941

IUPACbis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCC)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O8/c1-3-13-33-15-17-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-18-16-34-14-4-2)24(25)20-7-11-22(30)12-8-20/h5-12,23-26,29-30H,3-4,13-18H2,1-2H3
InChIKeyXDIQTLKLZZGXMK-UHFFFAOYSA-N
MW500.59 g/mol
LogP4.15
Rot. Bonds14

About bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71579941) has the molecular formula C28H36O8 and a molecular weight of 500.59 g/mol. Its IUPAC name is bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71579941
Molecular FormulaC28H36O8
Molecular Weight500.59 g/mol
Exact Mass500.24
IUPAC Namebis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCC)C1c1ccc(O)cc1
InChIInChI=1S/C28H36O8/c1-3-13-33-15-17-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-18-16-34-14-4-2)24(25)20-7-11-22(30)12-8-20/h5-12,23-26,29-30H,3-4,13-18H2,1-2H3
InChIKeyXDIQTLKLZZGXMK-UHFFFAOYSA-N
XLogP4.15
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.59
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71579941) is bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CCCOCCOC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCCOCCC)C1c1ccc(O)cc1.
What is the InChIKey of bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is XDIQTLKLZZGXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O8/c1-3-13-33-15-17-35-27(31)25-23(19-5-9-21(29)10-6-19)26(28(32)36-18-16-34-14-4-2)24(25)20-7-11-22(30)12-8-20/h5-12,23-26,29-30H,3-4,13-18H2,1-2H3.
What are the key properties of bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 500.59 g/mol, XLogP of 4.15, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-propoxyethyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71579941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).