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

C25H37NO6 — CID 3831691

IUPACbis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-15(2)13-31-23(28)21-19(27)12-25(5,30)22(24(29)32-14-16(3)4)20(21)17-8-10-18(11-9-17)26(6)7/h8-11,15-16,20-22,30H,12-14H2,1-7H3
InChIKeyKAHRRBTTZSYVLT-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.19
Rot. Bonds8

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

bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3831691) has the molecular formula C25H37NO6 and a molecular weight of 447.57 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3831691
Molecular FormulaC25H37NO6
Molecular Weight447.57 g/mol
Exact Mass447.26
IUPAC Namebis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1ccc(N(C)C)cc1
InChIInChI=1S/C25H37NO6/c1-15(2)13-31-23(28)21-19(27)12-25(5,30)22(24(29)32-14-16(3)4)20(21)17-8-10-18(11-9-17)26(6)7/h8-11,15-16,20-22,30H,12-14H2,1-7H3
InChIKeyKAHRRBTTZSYVLT-UHFFFAOYSA-N
XLogP3.19
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.19
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'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3831691) is bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CC(C)COC(=O)C1C(=O)CC(C)(O)C(C(=O)OCC(C)C)C1c1ccc(N(C)C)cc1.
What is the InChIKey of bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is KAHRRBTTZSYVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37NO6/c1-15(2)13-31-23(28)21-19(27)12-25(5,30)22(24(29)32-14-16(3)4)20(21)17-8-10-18(11-9-17)26(6)7/h8-11,15-16,20-22,30H,12-14H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 447.57 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-methylpropyl) 2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3831691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).