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

C21H23NO2 — CID 135526122

IUPAC2-(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-KEIKGQSPSA-N
MW321.42 g/mol
LogP4.65
Rot. Bonds2

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

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (PubChem CID 135526122) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
PubChem CID135526122
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name2-(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-KEIKGQSPSA-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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Related Compounds

(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
(2Z)-3-benzylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135495503
(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
3-Butan-2-ylimino-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526719
(2Z)-2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 136093987
5-(2,4-Dimethylnaphth-1-yl)-2-[1-(ethoxyimino)butyl]-3-hydroxycyclohex-2-en-1-one
CID 136016126
3-hydroxy-2-[4-[(E)-N-hydroxy-C-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)carbonimidoyl]phenyl]cyclopent-2-en-1-one
CID 136017932
5-(1,4-Dimethylnaphth-2-yl)-2-[1-(ethoxyimino)butyl]-3-hydroxycyclohex-2-en-1-one
CID 136109317
2-(N-ethoxy-C-propylcarbonimidoyl)-3-hydroxy-5-(2,3,4-trimethylnaphthalen-1-yl)cyclohex-2-en-1-one
CID 136174700
5-(2,4-dimethylnaphthalen-1-yl)-2-[(E)-N-ethoxy-C-propylcarbonimidoyl]-3-hydroxycyclohex-2-en-1-one
CID 136440875

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one (CID 135526122) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The canonical SMILES for 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 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
The InChIKey is RJHKZCHOQHJUQS-KEIKGQSPSA-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 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one?
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 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one is sourced from PubChem (CID 135526122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).