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

C16H19NO3 — CID 135438785

IUPAC3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCO
InChIInChI=1S/C16H19NO3/c18-8-4-7-17-11-14-15(19)9-13(10-16(14)20)12-5-2-1-3-6-12/h1-3,5-6,11,13,18-19H,4,7-10H2/b17-11+
InChIKeyRTZRPKFNGMBEHH-GZTJUZNOSA-N
MW273.33 g/mol
LogP2.40
Rot. Bonds5

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

3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one (PubChem CID 135438785) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
PubChem CID135438785
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one
SMILESO=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCO
InChIInChI=1S/C16H19NO3/c18-8-4-7-17-11-14-15(19)9-13(10-16(14)20)12-5-2-1-3-6-12/h1-3,5-6,11,13,18-19H,4,7-10H2/b17-11+
InChIKeyRTZRPKFNGMBEHH-GZTJUZNOSA-N
XLogP2.40
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The IUPAC name of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one (CID 135438785) is 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The canonical SMILES for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one is O=C1CC(c2ccccc2)CC(O)=C1/C=N/CCCO.
What is the InChIKey of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
The InChIKey is RTZRPKFNGMBEHH-GZTJUZNOSA-N. The full InChI is InChI=1S/C16H19NO3/c18-8-4-7-17-11-14-15(19)9-13(10-16(14)20)12-5-2-1-3-6-12/h1-3,5-6,11,13,18-19H,4,7-10H2/b17-11+.
What are the key properties of 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one?
3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one has a molecular weight of 273.33 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-hydroxypropyliminomethyl)-5-phenylcyclohex-2-en-1-one is sourced from PubChem (CID 135438785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).