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

C19H22O6 — CID 5310656

IUPACdimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1
InChIInChI=1S/C19H22O6/c1-19(23)11-14(20)15(17(21)24-2)13(16(19)18(22)25-3)10-9-12-7-5-4-6-8-12/h4-10,13,15-16,23H,11H2,1-3H3/b10-9+
InChIKeyQIHLJTBQJBLTBV-MDZDMXLPSA-N
MW346.38 g/mol
LogP1.62
Rot. Bonds4

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

dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate (PubChem CID 5310656) has the molecular formula C19H22O6 and a molecular weight of 346.38 g/mol. Its IUPAC name is dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
PubChem CID5310656
Molecular FormulaC19H22O6
Molecular Weight346.38 g/mol
Exact Mass346.14
IUPAC Namedimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1
InChIInChI=1S/C19H22O6/c1-19(23)11-14(20)15(17(21)24-2)13(16(19)18(22)25-3)10-9-12-7-5-4-6-8-12/h4-10,13,15-16,23H,11H2,1-3H3/b10-9+
InChIKeyQIHLJTBQJBLTBV-MDZDMXLPSA-N
XLogP1.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.62
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 dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate (CID 5310656) is dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate is COC(=O)C1C(=O)CC(C)(O)C(C(=O)OC)C1/C=C/c1ccccc1.
What is the InChIKey of dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
The InChIKey is QIHLJTBQJBLTBV-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H22O6/c1-19(23)11-14(20)15(17(21)24-2)13(16(19)18(22)25-3)10-9-12-7-5-4-6-8-12/h4-10,13,15-16,23H,11H2,1-3H3/b10-9+.
What are the key properties of dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate?
dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate has a molecular weight of 346.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hydroxy-4-methyl-6-oxo-2-[(E)-2-phenylethenyl]cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 5310656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).