butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid

C14H22NO3P — CID 169084802

IUPACbutan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid
SMILESCCC(C)P(=O)(O)C(CC(C)=NO)c1ccccc1
InChIInChI=1S/C14H22NO3P/c1-4-12(3)19(17,18)14(10-11(2)15-16)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10H2,1-3H3,(H,17,18)
InChIKeyZXQKPSFCQOGYPM-UHFFFAOYSA-N
MW283.31 g/mol
LogP4.04
Rot. Bonds6

About butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid

butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid (PubChem CID 169084802) has the molecular formula C14H22NO3P and a molecular weight of 283.31 g/mol. Its IUPAC name is butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid.

Molecular Properties

Compound Namebutan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid
PubChem CID169084802
Molecular FormulaC14H22NO3P
Molecular Weight283.31 g/mol
Exact Mass283.13
IUPAC Namebutan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid
SMILESCCC(C)P(=O)(O)C(CC(C)=NO)c1ccccc1
InChIInChI=1S/C14H22NO3P/c1-4-12(3)19(17,18)14(10-11(2)15-16)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10H2,1-3H3,(H,17,18)
InChIKeyZXQKPSFCQOGYPM-UHFFFAOYSA-N
XLogP4.04
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 54.04
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'}

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Related Compounds

(3-hydroxyimino-1-phenylbutyl)-propan-2-ylphosphinic acid
CID 169084814
(3-hydroxyimino-1-phenylbutyl)-(2-methylpropyl)phosphinic acid
CID 169084708
(3-hydroxyimino-1-phenylpropyl)-pentylphosphinic acid
CID 169084805
1,1-diphenylbutan-2-ylphosphonic acid
CID 173118550
(NZ)-N-(1-diphenylphosphorylpropan-2-ylidene)hydroxylamine
CID 102093434
4-diphenylphosphorylpentan-2-one
CID 13202508
(1R)-1-amino-4-methyl-1-phenylhexan-2-one
CID 104891009
1-amino-4-methyl-1-phenylhexan-2-one
CID 116551142
(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
ethyl-(3-hydroxy-1-phenylpropyl)phosphinic acid;titanium
CID 86657313

Frequently Asked Questions

What is the IUPAC name of butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid?
The IUPAC name of butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid (CID 169084802) is butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid.
What is the SMILES notation for butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid?
The canonical SMILES for butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid is CCC(C)P(=O)(O)C(CC(C)=NO)c1ccccc1.
What is the InChIKey of butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid?
The InChIKey is ZXQKPSFCQOGYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO3P/c1-4-12(3)19(17,18)14(10-11(2)15-16)13-8-6-5-7-9-13/h5-9,12,14,16H,4,10H2,1-3H3,(H,17,18).
What are the key properties of butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid?
butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid has a molecular weight of 283.31 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl-(3-hydroxyimino-1-phenylbutyl)phosphinic acid is sourced from PubChem (CID 169084802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).