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

C24H29NO2 — CID 135526131

IUPAC3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C24H29NO2/c1-4-5-13-25-20-15-24(2,3)16-22(27)23(20)21(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,26H,4-5,13-16H2,1-3H3/b23-21?,25-20+
InChIKeyAPDUQADVZXZCPG-QGOCBHNSSA-N
MW363.50 g/mol
LogP5.82
Rot. Bonds5

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

3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (PubChem CID 135526131) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
PubChem CID135526131
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
SMILESCCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C24H29NO2/c1-4-5-13-25-20-15-24(2,3)16-22(27)23(20)21(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,26H,4-5,13-16H2,1-3H3/b23-21?,25-20+
InChIKeyAPDUQADVZXZCPG-QGOCBHNSSA-N
XLogP5.82
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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': '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

2-Benzoyl-5,5-dimethyl-3-[(2-phenylethyl)amino]-2-cyclohexen-1-one
CID 135495580
(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-[(1-Naphthalen-2-ylethylideneamino)methyl]cyclohexyl]acetic acid
CID 76329784
2-(1-Hydroxy-2-phenylethylidene)-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135416798
2-[Hydroxy(phenyl)methylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135512122
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-Anthracen-9-yl-2-(tert-butyliminomethyl)-3-hydroxycyclohex-2-en-1-one
CID 146438212
2-(Tert-butyliminomethyl)-3-hydroxy-5-naphthalen-1-ylcyclohex-2-en-1-one
CID 146438563

Frequently Asked Questions

What is the IUPAC name of 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one (CID 135526131) is 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is CCCC/N=C1\CC(C)(C)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
The InChIKey is APDUQADVZXZCPG-QGOCBHNSSA-N. The full InChI is InChI=1S/C24H29NO2/c1-4-5-13-25-20-15-24(2,3)16-22(27)23(20)21(26)14-18-11-8-10-17-9-6-7-12-19(17)18/h6-12,26H,4-5,13-16H2,1-3H3/b23-21?,25-20+.
What are the key properties of 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one?
3-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, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).