(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one

C21H23NO2 — CID 135608790

IUPAC(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-21(2)12-17(22-3)20(19(24)13-21)18(23)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,23H,11-13H2,1-3H3/b20-18+,22-17+
InChIKeyRJHKZCHOQHJUQS-DAMPBZFBSA-N
MW321.42 g/mol
LogP4.65
Rot. Bonds2

About (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (PubChem CID 135608790) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
PubChem CID135608790
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
SMILESC/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C21H23NO2/c1-21(2)12-17(22-3)20(19(24)13-21)18(23)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,23H,11-13H2,1-3H3/b20-18+,22-17+
InChIKeyRJHKZCHOQHJUQS-DAMPBZFBSA-N
XLogP4.65
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (CID 135608790) is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one is C/N=C1\CC(C)(C)CC(=O)\C1=C(\O)Cc1cccc2ccccc12.
What is the InChIKey of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The InChIKey is RJHKZCHOQHJUQS-DAMPBZFBSA-N. The full InChI is InChI=1S/C21H23NO2/c1-21(2)12-17(22-3)20(19(24)13-21)18(23)11-15-9-6-8-14-7-4-5-10-16(14)15/h4-10,23H,11-13H2,1-3H3/b20-18+,22-17+.
What are the key properties of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 135608790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).