2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one

C22H25NO2 — CID 135400675

IUPAC2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12
InChIInChI=1S/C22H25NO2/c1-4-8-19(24)21-18(13-22(2,3)14-20(21)25)23-17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,24H,4,8,13-14H2,1-3H3/b21-19?,23-18+
InChIKeyXSQYWJAOQXXQKK-KLGQWYLWSA-N
MW335.45 g/mol
LogP5.91
Rot. Bonds3

About 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one

2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one (PubChem CID 135400675) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
PubChem CID135400675
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one
SMILESCCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12
InChIInChI=1S/C22H25NO2/c1-4-8-19(24)21-18(13-22(2,3)14-20(21)25)23-17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,24H,4,8,13-14H2,1-3H3/b21-19?,23-18+
InChIKeyXSQYWJAOQXXQKK-KLGQWYLWSA-N
XLogP5.91
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 55.91
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 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one?
The IUPAC name of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one (CID 135400675) is 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one is CCCC(O)=C1C(=O)CC(C)(C)C/C1=N\c1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one?
The InChIKey is XSQYWJAOQXXQKK-KLGQWYLWSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-8-19(24)21-18(13-22(2,3)14-20(21)25)23-17-12-7-10-15-9-5-6-11-16(15)17/h5-7,9-12,24H,4,8,13-14H2,1-3H3/b21-19?,23-18+.
What are the key properties of 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one?
2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one has a molecular weight of 335.45 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxybutylidene)-5,5-dimethyl-3-naphthalen-1-yliminocyclohexan-1-one is sourced from PubChem (CID 135400675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).