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

C26H28O6 — CID 71580461

IUPACbis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESC=C(C)COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCC(=C)C)C1c1ccc(O)cc1
InChIInChI=1S/C26H28O6/c1-15(2)13-31-25(29)23-21(17-5-9-19(27)10-6-17)24(26(30)32-14-16(3)4)22(23)18-7-11-20(28)12-8-18/h5-12,21-24,27-28H,1,3,13-14H2,2,4H3
InChIKeyFFFCCQUVCXCCJK-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.45
Rot. Bonds8

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

bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580461) has the molecular formula C26H28O6 and a molecular weight of 436.50 g/mol. Its IUPAC name is bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580461
Molecular FormulaC26H28O6
Molecular Weight436.50 g/mol
Exact Mass436.19
IUPAC Namebis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESC=C(C)COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCC(=C)C)C1c1ccc(O)cc1
InChIInChI=1S/C26H28O6/c1-15(2)13-31-25(29)23-21(17-5-9-19(27)10-6-17)24(26(30)32-14-16(3)4)22(23)18-7-11-20(28)12-8-18/h5-12,21-24,27-28H,1,3,13-14H2,2,4H3
InChIKeyFFFCCQUVCXCCJK-UHFFFAOYSA-N
XLogP4.45
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580461) is bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is C=C(C)COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OCC(=C)C)C1c1ccc(O)cc1.
What is the InChIKey of bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is FFFCCQUVCXCCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28O6/c1-15(2)13-31-25(29)23-21(17-5-9-19(27)10-6-17)24(26(30)32-14-16(3)4)22(23)18-7-11-20(28)12-8-18/h5-12,21-24,27-28H,1,3,13-14H2,2,4H3.
What are the key properties of bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 436.50 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylprop-2-enyl) 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).