diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate

C21H26O6 — CID 5310652

IUPACdiethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C21H26O6/c1-4-26-19(23)17-15(12-11-14-9-7-6-8-10-14)18(20(24)27-5-2)21(3,25)13-16(17)22/h6-12,15,17-18,25H,4-5,13H2,1-3H3/b12-11+
InChIKeyWILIVLNMUBRNBN-VAWYXSNFSA-N
MW374.43 g/mol
LogP2.40
Rot. Bonds6

About diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate

diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate (PubChem CID 5310652) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
PubChem CID5310652
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Namediethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
SMILESCCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1
InChIInChI=1S/C21H26O6/c1-4-26-19(23)17-15(12-11-14-9-7-6-8-10-14)18(20(24)27-5-2)21(3,25)13-16(17)22/h6-12,15,17-18,25H,4-5,13H2,1-3H3/b12-11+
InChIKeyWILIVLNMUBRNBN-VAWYXSNFSA-N
XLogP2.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate (CID 5310652) is diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate is CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC)C1/C=C/c1ccccc1.
What is the InChIKey of diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is WILIVLNMUBRNBN-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H26O6/c1-4-26-19(23)17-15(12-11-14-9-7-6-8-10-14)18(20(24)27-5-2)21(3,25)13-16(17)22/h6-12,15,17-18,25H,4-5,13H2,1-3H3/b12-11+.
What are the key properties of diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 374.43 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 5310652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).