2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

C38H48N2O4 — CID 135519780

IUPAC2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)CCCCC(O)=C2C(=O)CC(C)(C)C/C2=N\CCc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C38H48N2O4/c1-37(2)23-29(39-21-19-27-13-7-5-8-14-27)35(33(43)25-37)31(41)17-11-12-18-32(42)36-30(24-38(3,4)26-34(36)44)40-22-20-28-15-9-6-10-16-28/h5-10,13-16,41-42H,11-12,17-26H2,1-4H3/b35-31?,36-32?,39-29+,40-30+
InChIKeyZJMKUIFEDGWECE-IBYJJULZSA-N
MW596.81 g/mol
LogP8.32
Rot. Bonds11

About 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one

2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (PubChem CID 135519780) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.

Molecular Properties

Compound Name2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
PubChem CID135519780
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC Name2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)CCCCC(O)=C2C(=O)CC(C)(C)C/C2=N\CCc2ccccc2)/C(=N/CCc2ccccc2)C1
InChIInChI=1S/C38H48N2O4/c1-37(2)23-29(39-21-19-27-13-7-5-8-14-27)35(33(43)25-37)31(41)17-11-12-18-32(42)36-30(24-38(3,4)26-34(36)44)40-22-20-28-15-9-6-10-16-28/h5-10,13-16,41-42H,11-12,17-26H2,1-4H3/b35-31?,36-32?,39-29+,40-30+
InChIKeyZJMKUIFEDGWECE-IBYJJULZSA-N
XLogP8.32
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one with MolForge

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Related Compounds

1-[2-Hydroxy-4-phenyl-6-(2-phenylethylimino)cyclohexen-1-yl]ethanone
CID 135439844
2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
3-(Benzylamino)-2-butanoyl-5,5-dimethylcyclohex-2-en-1-one
CID 135472565
6-[[(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexanoic acid
CID 135401284
(2E)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135482419
(2E)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135447560
2-(1-(Benzylamino)ethylidene)-5,5-dimethylcyclohexane-1,3-dione
CID 135436085
Cambridge id 5219975
CID 135481259
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
(2Z)-3-benzylimino-2-(1-hydroxybutylidene)-5-phenylcyclohexan-1-one
CID 135892294
(2Z)-3-butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135923485
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The IUPAC name of 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one (CID 135519780) is 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one.
What is the SMILES notation for 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The canonical SMILES for 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is CC1(C)CC(=O)C(=C(O)CCCCC(O)=C2C(=O)CC(C)(C)C/C2=N\CCc2ccccc2)/C(=N/CCc2ccccc2)C1.
What is the InChIKey of 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
The InChIKey is ZJMKUIFEDGWECE-IBYJJULZSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-37(2)23-29(39-21-19-27-13-7-5-8-14-27)35(33(43)25-37)31(41)17-11-12-18-32(42)36-30(24-38(3,4)26-34(36)44)40-22-20-28-15-9-6-10-16-28/h5-10,13-16,41-42H,11-12,17-26H2,1-4H3/b35-31?,36-32?,39-29+,40-30+.
What are the key properties of 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one?
2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one has a molecular weight of 596.81 g/mol, XLogP of 8.32, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one is sourced from PubChem (CID 135519780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).