bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

C23H29NO6 — CID 4244347

IUPACbis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H29NO6/c1-6-12-29-21(26)19-17(25)14-23(3,28)20(22(27)30-13-7-2)18(19)15-8-10-16(11-9-15)24(4)5/h6-11,18-20,28H,1-2,12-14H2,3-5H3
InChIKeyXMTUKCOKLQMUHG-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.25
Rot. Bonds8

About bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate

bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 4244347) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID4244347
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namebis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESC=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C23H29NO6/c1-6-12-29-21(26)19-17(25)14-23(3,28)20(22(27)30-13-7-2)18(19)15-8-10-16(11-9-15)24(4)5/h6-11,18-20,28H,1-2,12-14H2,3-5H3
InChIKeyXMTUKCOKLQMUHG-UHFFFAOYSA-N
XLogP2.25
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 4244347) is bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is C=CCOC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC=C)C1c1ccc(N(C)C)cc1.
What is the InChIKey of bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is XMTUKCOKLQMUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO6/c1-6-12-29-21(26)19-17(25)14-23(3,28)20(22(27)30-13-7-2)18(19)15-8-10-16(11-9-15)24(4)5/h6-11,18-20,28H,1-2,12-14H2,3-5H3.
What are the key properties of bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(prop-2-enyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.25, 8 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-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 4244347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).