bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C30H36O6 — CID 71580463

IUPACbis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCC/C=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C/CCC)C1c1ccc(O)cc1
InChIInChI=1S/C30H36O6/c1-3-5-7-9-19-35-29(33)27-25(21-11-15-23(31)16-12-21)28(30(34)36-20-10-8-6-4-2)26(27)22-13-17-24(32)18-14-22/h7-18,25-28,31-32H,3-6,19-20H2,1-2H3/b9-7+,10-8+
InChIKeyXEPBKRPDGRGZDH-FIFLTTCUSA-N
MW492.61 g/mol
LogP6.01
Rot. Bonds12

About bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580463) has the molecular formula C30H36O6 and a molecular weight of 492.61 g/mol. Its IUPAC name is bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580463
Molecular FormulaC30H36O6
Molecular Weight492.61 g/mol
Exact Mass492.25
IUPAC Namebis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCCC/C=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C/CCC)C1c1ccc(O)cc1
InChIInChI=1S/C30H36O6/c1-3-5-7-9-19-35-29(33)27-25(21-11-15-23(31)16-12-21)28(30(34)36-20-10-8-6-4-2)26(27)22-13-17-24(32)18-14-22/h7-18,25-28,31-32H,3-6,19-20H2,1-2H3/b9-7+,10-8+
InChIKeyXEPBKRPDGRGZDH-FIFLTTCUSA-N
XLogP6.01
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 56.01
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[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580463) is bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CCC/C=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C/CCC)C1c1ccc(O)cc1.
What is the InChIKey of bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is XEPBKRPDGRGZDH-FIFLTTCUSA-N. The full InChI is InChI=1S/C30H36O6/c1-3-5-7-9-19-35-29(33)27-25(21-11-15-23(31)16-12-21)28(30(34)36-20-10-8-6-4-2)26(27)22-13-17-24(32)18-14-22/h7-18,25-28,31-32H,3-6,19-20H2,1-2H3/b9-7+,10-8+.
What are the key properties of bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 492.61 g/mol, XLogP of 6.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-hex-2-enyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).