bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C38H48O6 — CID 71580570

IUPACbis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C(\C)CCC=C(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C38H48O6/c1-25(2)9-7-11-27(5)21-23-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-24-22-28(6)12-8-10-26(3)4/h9-10,13-22,33-36,39-40H,7-8,11-12,23-24H2,1-6H3/b27-21+,28-22+
InChIKeyONZVDBBFANYKTG-GPAWKIAZSA-N
MW600.80 g/mol
LogP8.68
Rot. Bonds14

About bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580570) has the molecular formula C38H48O6 and a molecular weight of 600.80 g/mol. Its IUPAC name is bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580570
Molecular FormulaC38H48O6
Molecular Weight600.80 g/mol
Exact Mass600.35
IUPAC Namebis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESCC(C)=CCC/C(C)=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C(\C)CCC=C(C)C)C1c1ccc(O)cc1
InChIInChI=1S/C38H48O6/c1-25(2)9-7-11-27(5)21-23-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-24-22-28(6)12-8-10-26(3)4/h9-10,13-22,33-36,39-40H,7-8,11-12,23-24H2,1-6H3/b27-21+,28-22+
InChIKeyONZVDBBFANYKTG-GPAWKIAZSA-N
XLogP8.68
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.80
LogP ≤ 58.68
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[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580570) is bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is CC(C)=CCC/C(C)=C/COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC/C=C(\C)CCC=C(C)C)C1c1ccc(O)cc1.
What is the InChIKey of bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is ONZVDBBFANYKTG-GPAWKIAZSA-N. The full InChI is InChI=1S/C38H48O6/c1-25(2)9-7-11-27(5)21-23-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-24-22-28(6)12-8-10-26(3)4/h9-10,13-22,33-36,39-40H,7-8,11-12,23-24H2,1-6H3/b27-21+,28-22+.
What are the key properties of bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 600.80 g/mol, XLogP of 8.68, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2E)-3,7-dimethylocta-2,6-dienyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).