3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one

C18H23NO2 — CID 135447671

IUPAC3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-13(2)8-9-19-12-16-17(20)10-15(11-18(16)21)14-6-4-3-5-7-14/h3-7,12-13,15,20H,8-11H2,1-2H3/b19-12+
InChIKeySJMAWJBNYRYNIA-XDHOZWIPSA-N
MW285.39 g/mol
LogP4.06
Rot. Bonds5

About 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one

3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135447671) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135447671
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESCC(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C18H23NO2/c1-13(2)8-9-19-12-16-17(20)10-15(11-18(16)21)14-6-4-3-5-7-14/h3-7,12-13,15,20H,8-11H2,1-2H3/b19-12+
InChIKeySJMAWJBNYRYNIA-XDHOZWIPSA-N
XLogP4.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135447671) is 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one is CC(C)CC/N=C/C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is SJMAWJBNYRYNIA-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H23NO2/c1-13(2)8-9-19-12-16-17(20)10-15(11-18(16)21)14-6-4-3-5-7-14/h3-7,12-13,15,20H,8-11H2,1-2H3/b19-12+.
What are the key properties of 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 285.39 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methylbutyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135447671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).