(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid

C13H20NO3P — CID 169084814

IUPAC(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid
SMILESCC(CC(c1ccccc1)P(=O)(O)C(C)C)=NO
InChIInChI=1S/C13H20NO3P/c1-10(2)18(16,17)13(9-11(3)14-15)12-7-5-4-6-8-12/h4-8,10,13,15H,9H2,1-3H3,(H,16,17)
InChIKeyWXGUIVMXPUEICV-UHFFFAOYSA-N
MW269.28 g/mol
LogP3.65
Rot. Bonds5

About (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid

(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid (PubChem CID 169084814) has the molecular formula C13H20NO3P and a molecular weight of 269.28 g/mol. Its IUPAC name is (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid.

Molecular Properties

Compound Name(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid
PubChem CID169084814
Molecular FormulaC13H20NO3P
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid
SMILESCC(CC(c1ccccc1)P(=O)(O)C(C)C)=NO
InChIInChI=1S/C13H20NO3P/c1-10(2)18(16,17)13(9-11(3)14-15)12-7-5-4-6-8-12/h4-8,10,13,15H,9H2,1-3H3,(H,16,17)
InChIKeyWXGUIVMXPUEICV-UHFFFAOYSA-N
XLogP3.65
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid
CID 169084802
(3-hydroxyimino-1-phenylbutyl)-(2-methylpropyl)phosphinic acid
CID 169084708
(3-hydroxyimino-1-phenylpropyl)-pentylphosphinic acid
CID 169084805
(3-hydroxyimino-1-phenylpropyl)-phenoxyphosphinic acid
CID 169084697
(NZ)-N-(1-diphenylphosphorylpropan-2-ylidene)hydroxylamine
CID 102093434
(3-chloro-3-oxo-1-phenylpropyl)-methylphosphinic acid
CID 88803558
[(1S)-1-phenylethyl]phosphonic acid
CID 10511745
(2-chloro-1-phenylethyl)phosphonic acid
CID 172736254
[(1S)-3-hydroxy-1-phenylpropyl]phosphonic acid
CID 23660289
methyl(1-phenylethoxy)phosphinic acid
CID 154330211
(1Z)-N-hydroxy-3-phenylbutanimidoyl chloride
CID 106892063
(NZ)-N-[(4R)-4-phenyl-4-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 40530681

Frequently Asked Questions

What is the IUPAC name of (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid?
The IUPAC name of (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid (CID 169084814) is (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid.
What is the SMILES notation for (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid?
The canonical SMILES for (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid is CC(CC(c1ccccc1)P(=O)(O)C(C)C)=NO.
What is the InChIKey of (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid?
The InChIKey is WXGUIVMXPUEICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20NO3P/c1-10(2)18(16,17)13(9-11(3)14-15)12-7-5-4-6-8-12/h4-8,10,13,15H,9H2,1-3H3,(H,16,17).
What are the key properties of (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid?
(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid has a molecular weight of 269.28 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid is sourced from PubChem (CID 169084814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).