(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

C18H21NO2 — CID 135495521

IUPAC(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16-,19-14+
InChIKeyDVUWMJBPIFKJQA-KDYFPVMDSA-N
MW283.37 g/mol
LogP3.97
Rot. Bonds3

About (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one

(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (PubChem CID 135495521) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
PubChem CID135495521
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
SMILESC=CC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)c1ccccc1
InChIInChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16-,19-14+
InChIKeyDVUWMJBPIFKJQA-KDYFPVMDSA-N
XLogP3.97
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.97
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The IUPAC name of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one (CID 135495521) is (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The canonical SMILES for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is C=CC/N=C1\CC(C)(C)CC(=O)\C1=C(/O)c1ccccc1.
What is the InChIKey of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
The InChIKey is DVUWMJBPIFKJQA-KDYFPVMDSA-N. The full InChI is InChI=1S/C18H21NO2/c1-4-10-19-14-11-18(2,3)12-15(20)16(14)17(21)13-8-6-5-7-9-13/h4-9,21H,1,10-12H2,2-3H3/b17-16-,19-14+.
What are the key properties of (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one?
(2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one has a molecular weight of 283.37 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one is sourced from PubChem (CID 135495521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).