[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid

C12H17O2P — CID 67394631

IUPAC[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid
SMILESC/C=C/CP(=O)(O)CCc1ccccc1
InChIInChI=1S/C12H17O2P/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12/h2-8H,9-11H2,1H3,(H,13,14)/b3-2+
InChIKeyHSERFXURQRHATE-NSCUHMNNSA-N
MW224.24 g/mol
LogP3.08
Rot. Bonds5

About [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid

[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid (PubChem CID 67394631) has the molecular formula C12H17O2P and a molecular weight of 224.24 g/mol. Its IUPAC name is [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid.

Molecular Properties

Compound Name[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid
PubChem CID67394631
Molecular FormulaC12H17O2P
Molecular Weight224.24 g/mol
Exact Mass224.10
IUPAC Name[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid
SMILESC/C=C/CP(=O)(O)CCc1ccccc1
InChIInChI=1S/C12H17O2P/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12/h2-8H,9-11H2,1H3,(H,13,14)/b3-2+
InChIKeyHSERFXURQRHATE-NSCUHMNNSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromoethyl(2-phenylethyl)phosphinic acid
CID 11087049
2-aminoethyl(2-phenylethyl)phosphinic acid
CID 949642
3-aminopropyl(2-phenylethyl)phosphinic acid;hydrochloride
CID 6602756
butyl(2-phenylethyl)phosphinic acid;iron
CID 159791741
3-[hydroxy(2-phenylethyl)phosphoryl]-2-methylpropanoic acid
CID 46213969
[but-2-enyl(phenylmethoxy)phosphoryl]oxymethylbenzene
CID 71417020
pent-3-enylbenzene
CID 519421
[hydroxy(2-phenylethyl)phosphoryl]formic acid
CID 69405500
2-phenylethyl(phenylmethoxy)phosphinic acid
CID 54325821
[(1S)-1-hydroxy-2-methylpropyl]-(2-phenylethyl)phosphinic acid
CID 949317
[(E)-2-phenylethenyl]-(2-phenylethyl)phosphinic acid
CID 67362015
2-dichlorophosphorylethylbenzene
CID 15169214

Frequently Asked Questions

What is the IUPAC name of [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid?
The IUPAC name of [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid (CID 67394631) is [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid.
What is the SMILES notation for [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid?
The canonical SMILES for [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid is C/C=C/CP(=O)(O)CCc1ccccc1.
What is the InChIKey of [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid?
The InChIKey is HSERFXURQRHATE-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H17O2P/c1-2-3-10-15(13,14)11-9-12-7-5-4-6-8-12/h2-8H,9-11H2,1H3,(H,13,14)/b3-2+.
What are the key properties of [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid?
[(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid has a molecular weight of 224.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-but-2-enyl]-(2-phenylethyl)phosphinic acid is sourced from PubChem (CID 67394631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).