bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

C38H44O6 — CID 71580673

IUPACbis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESC=C(C)C1CC=C(COC(=O)C2C(c3ccc(O)cc3)C(C(=O)OCC3=CCC(C(=C)C)CC3)C2c2ccc(O)cc2)CC1
InChIInChI=1S/C38H44O6/c1-23(2)27-9-5-25(6-10-27)21-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-22-26-7-11-28(12-8-26)24(3)4/h5,7,13-20,27-28,33-36,39-40H,1,3,6,8-12,21-22H2,2,4H3
InChIKeyFDARBDCQWBMXKK-UHFFFAOYSA-N
MW596.76 g/mol
LogP7.90
Rot. Bonds10

About bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate

bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (PubChem CID 71580673) has the molecular formula C38H44O6 and a molecular weight of 596.76 g/mol. Its IUPAC name is bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
PubChem CID71580673
Molecular FormulaC38H44O6
Molecular Weight596.76 g/mol
Exact Mass596.31
IUPAC Namebis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate
SMILESC=C(C)C1CC=C(COC(=O)C2C(c3ccc(O)cc3)C(C(=O)OCC3=CCC(C(=C)C)CC3)C2c2ccc(O)cc2)CC1
InChIInChI=1S/C38H44O6/c1-23(2)27-9-5-25(6-10-27)21-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-22-26-7-11-28(12-8-26)24(3)4/h5,7,13-20,27-28,33-36,39-40H,1,3,6,8-12,21-22H2,2,4H3
InChIKeyFDARBDCQWBMXKK-UHFFFAOYSA-N
XLogP7.90
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.76
LogP ≤ 57.90
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[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The IUPAC name of bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate (CID 71580673) is bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate.
What is the SMILES notation for bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The canonical SMILES for bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is C=C(C)C1CC=C(COC(=O)C2C(c3ccc(O)cc3)C(C(=O)OCC3=CCC(C(=C)C)CC3)C2c2ccc(O)cc2)CC1.
What is the InChIKey of bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
The InChIKey is FDARBDCQWBMXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44O6/c1-23(2)27-9-5-25(6-10-27)21-43-37(41)35-33(29-13-17-31(39)18-14-29)36(34(35)30-15-19-32(40)20-16-30)38(42)44-22-26-7-11-28(12-8-26)24(3)4/h5,7,13-20,27-28,33-36,39-40H,1,3,6,8-12,21-22H2,2,4H3.
What are the key properties of bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate?
bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate has a molecular weight of 596.76 g/mol, XLogP of 7.90, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-prop-1-en-2-ylcyclohexen-1-yl)methyl] 2,4-bis(4-hydroxyphenyl)cyclobutane-1,3-dicarboxylate is sourced from PubChem (CID 71580673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).