(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

C26H33NO2 — CID 135608795

IUPAC(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C26H33NO2/c1-4-5-6-9-15-27-22-17-26(2,3)18-24(29)25(22)23(28)16-20-13-10-12-19-11-7-8-14-21(19)20/h7-8,10-14,28H,4-6,9,15-18H2,1-3H3/b25-23+,27-22+
InChIKeyMYTUCFKOPWYSGS-LZFRSMGLSA-N
MW391.56 g/mol
LogP6.60
Rot. Bonds7

About (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135608795) has the molecular formula C26H33NO2 and a molecular weight of 391.56 g/mol. Its IUPAC name is (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135608795
Molecular FormulaC26H33NO2
Molecular Weight391.56 g/mol
Exact Mass391.25
IUPAC Name(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C26H33NO2/c1-4-5-6-9-15-27-22-17-26(2,3)18-24(29)25(22)23(28)16-20-13-10-12-19-11-7-8-14-21(19)20/h7-8,10-14,28H,4-6,9,15-18H2,1-3H3/b25-23+,27-22+
InChIKeyMYTUCFKOPWYSGS-LZFRSMGLSA-N
XLogP6.60
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.56
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

3-benzylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526135
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
2-(1-hydroxybutylidene)-3-[6-[[2-(1-hydroxybutylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135527973
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135526230
3-(2-aminophenyl)imino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526150
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexanoic acid
CID 135526231
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
CID 135400675
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135666289
3-(2-hydroxyethylimino)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135416999
(2E)-2-[(4E)-4-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135759638

Frequently Asked Questions

What is the IUPAC name of (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135608795) is (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CCCCCC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12.
What is the InChIKey of (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is MYTUCFKOPWYSGS-LZFRSMGLSA-N. The full InChI is InChI=1S/C26H33NO2/c1-4-5-6-9-15-27-22-17-26(2,3)18-24(29)25(22)23(28)16-20-13-10-12-19-11-7-8-14-21(19)20/h7-8,10-14,28H,4-6,9,15-18H2,1-3H3/b25-23+,27-22+.
What are the key properties of (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
(2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 391.56 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-hexylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135608795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).