3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

C24H29NO2 — CID 135526149

IUPAC3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/C(C)(C)C)C1
InChIInChI=1S/C24H29NO2/c1-23(2,3)25-19-14-24(4,5)15-21(27)22(19)20(26)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12,26H,13-15H2,1-5H3/b22-20?,25-19+
InChIKeyWQJFXCWLASFLKN-NWIIVXHCSA-N
MW363.50 g/mol
LogP5.82
Rot. Bonds2

About 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one

3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526149) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135526149
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/C(C)(C)C)C1
InChIInChI=1S/C24H29NO2/c1-23(2,3)25-19-14-24(4,5)15-21(27)22(19)20(26)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12,26H,13-15H2,1-5H3/b22-20?,25-19+
InChIKeyWQJFXCWLASFLKN-NWIIVXHCSA-N
XLogP5.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.82
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

5,5-dimethyl-2-(3,3,5-trimethyl-3,4-dihydroisoquinolin-1(2H)-ylidene)cyclohexane-1,3-dione
CID 135420346
(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-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 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526149) is 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/C(C)(C)C)C1.
What is the InChIKey of 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is WQJFXCWLASFLKN-NWIIVXHCSA-N. The full InChI is InChI=1S/C24H29NO2/c1-23(2,3)25-19-14-24(4,5)15-21(27)22(19)20(26)13-17-11-8-10-16-9-6-7-12-18(16)17/h6-12,26H,13-15H2,1-5H3/b22-20?,25-19+.
What are the key properties of 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one has a molecular weight of 363.50 g/mol, XLogP of 5.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).