bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C23H28O7 — CID 3236670

IUPACbis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H28O7/c1-5-12-29-21(25)19-17(24)14-23(4,27)20(22(26)30-13-6-2)18(19)15-8-10-16(11-9-15)28-7-3/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3
InChIKeyZVCQMZVSCUJDOL-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.58
Rot. Bonds9

About bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3236670) has the molecular formula C23H28O7 and a molecular weight of 416.47 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3236670
Molecular FormulaC23H28O7
Molecular Weight416.47 g/mol
Exact Mass416.18
IUPAC Namebis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1
InChIInChI=1S/C23H28O7/c1-5-12-29-21(25)19-17(24)14-23(4,27)20(22(26)30-13-6-2)18(19)15-8-10-16(11-9-15)28-7-3/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3
InChIKeyZVCQMZVSCUJDOL-UHFFFAOYSA-N
XLogP2.58
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3236670) is bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(OCC)cc1.
What is the InChIKey of bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is ZVCQMZVSCUJDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O7/c1-5-12-29-21(25)19-17(24)14-23(4,27)20(22(26)30-13-6-2)18(19)15-8-10-16(11-9-15)28-7-3/h5-6,8-11,18-20,27H,1-2,7,12-14H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2-(4-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3236670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).