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

C27H41NO6 — CID 3823692

IUPACbis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OCC(C)C)C(=O)CC(C)(O)C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3
InChIKeyLLYCKJVJWFLVCN-UHFFFAOYSA-N
MW475.63 g/mol
LogP3.97
Rot. Bonds10

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

bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (PubChem CID 3823692) has the molecular formula C27H41NO6 and a molecular weight of 475.63 g/mol. Its IUPAC name is bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namebis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
PubChem CID3823692
Molecular FormulaC27H41NO6
Molecular Weight475.63 g/mol
Exact Mass475.29
IUPAC Namebis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
SMILESCCN(CC)c1ccc(C2C(C(=O)OCC(C)C)C(=O)CC(C)(O)C2C(=O)OCC(C)C)cc1
InChIInChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3
InChIKeyLLYCKJVJWFLVCN-UHFFFAOYSA-N
XLogP3.97
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.97
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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Related Compounds

bis(2-methylpropyl) (1S,2S,3R,4S)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124720699
dipropan-2-yl (1S,2S,3S,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 124718493
dipropan-2-yl (1R,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1125640
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(4-chlorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 98345692
bis(2-methylpropyl) (1R,2S,3S,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7107048
dimethyl (1S,2S,3R,4R)-2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 11871088
bis(2-methylpropyl) (1R,2S,3R,4R)-4-hydroxy-4-methyl-2-(4-nitrophenyl)-6-oxocyclohexane-1,3-dicarboxylate
CID 98345665
diethyl (1S,2R,3S,4S)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 7083159
diethyl (1S,2R,3R,4R)-2-[4-(dimethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 1369470
bis(2-methylpropyl) (1S,2S,3R,4R)-2-(3,4-dimethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 25426323
2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 2868444
(2R,3S,4R,5R)-2,4-diacetyl-3-[4-(diethylamino)phenyl]-5-hydroxy-5-methylcyclohexan-1-one
CID 92640686

Frequently Asked Questions

What is the IUPAC name of bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The IUPAC name of bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate (CID 3823692) is bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate.
What is the SMILES notation for bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The canonical SMILES for bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is CCN(CC)c1ccc(C2C(C(=O)OCC(C)C)C(=O)CC(C)(O)C2C(=O)OCC(C)C)cc1.
What is the InChIKey of bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
The InChIKey is LLYCKJVJWFLVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41NO6/c1-8-28(9-2)20-12-10-19(11-13-20)22-23(25(30)33-15-17(3)4)21(29)14-27(7,32)24(22)26(31)34-16-18(5)6/h10-13,17-18,22-24,32H,8-9,14-16H2,1-7H3.
What are the key properties of bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate?
bis(2-methylpropyl) 2-[4-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate has a molecular weight of 475.63 g/mol, XLogP of 3.97, 10 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-(diethylamino)phenyl]-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 3823692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).