bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate

C21H24O6 — CID 3481681

IUPACbis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-11-26-19(23)17-15(22)13-21(3,25)18(20(24)27-12-5-2)16(17)14-9-7-6-8-10-14/h4-10,16-18,25H,1-2,11-13H2,3H3
InChIKeyWVFVEGCATABCCP-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.18
Rot. Bonds7

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

bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (PubChem CID 3481681) has the molecular formula C21H24O6 and a molecular weight of 372.42 g/mol. Its IUPAC name is bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
PubChem CID3481681
Molecular FormulaC21H24O6
Molecular Weight372.42 g/mol
Exact Mass372.16
IUPAC Namebis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccccc1
InChIInChI=1S/C21H24O6/c1-4-11-26-19(23)17-15(22)13-21(3,25)18(20(24)27-12-5-2)16(17)14-9-7-6-8-10-14/h4-10,16-18,25H,1-2,11-13H2,3H3
InChIKeyWVFVEGCATABCCP-UHFFFAOYSA-N
XLogP2.18
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate (CID 3481681) is bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccccc1.
What is the InChIKey of bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
The InChIKey is WVFVEGCATABCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O6/c1-4-11-26-19(23)17-15(22)13-21(3,25)18(20(24)27-12-5-2)16(17)14-9-7-6-8-10-14/h4-10,16-18,25H,1-2,11-13H2,3H3.
What are the key properties of bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate has a molecular weight of 372.42 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 4-hydroxy-4-methyl-6-oxo-2-phenylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3481681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).