methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid

C13H17O5P — CID 59235825

IUPACmethyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
SMILESCC(CP(C)(=O)O)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17O5P/c1-10(9-19(2,16)17)12(14)13(15)18-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyMLDLZTGEVFWIRN-UHFFFAOYSA-N
MW284.25 g/mol
LogP1.84
Rot. Bonds6

About methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid

methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid (PubChem CID 59235825) has the molecular formula C13H17O5P and a molecular weight of 284.25 g/mol. Its IUPAC name is methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid.

Molecular Properties

Compound Namemethyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
PubChem CID59235825
Molecular FormulaC13H17O5P
Molecular Weight284.25 g/mol
Exact Mass284.08
IUPAC Namemethyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
SMILESCC(CP(C)(=O)O)C(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C13H17O5P/c1-10(9-19(2,16)17)12(14)13(15)18-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17)
InChIKeyMLDLZTGEVFWIRN-UHFFFAOYSA-N
XLogP1.84
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.25
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-2-methyl-5-oxo-5-phenylmethoxypent-3-enyl)phosphonic acid
CID 67918808
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
[2-methyl-1-(phenylmethoxycarbonylamino)propyl]phosphonic acid
CID 12524618
benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
CID 22178508
benzyl (3S)-3-amino-2-oxo-4-phenylbutanoate
CID 22822919
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl 2-methylhex-5-enoate
CID 14713099
benzyl (2S)-2-aminopropanoate
CID 726858

Frequently Asked Questions

What is the IUPAC name of methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid?
The IUPAC name of methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid (CID 59235825) is methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid.
What is the SMILES notation for methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid?
The canonical SMILES for methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid is CC(CP(C)(=O)O)C(=O)C(=O)OCc1ccccc1.
What is the InChIKey of methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid?
The InChIKey is MLDLZTGEVFWIRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O5P/c1-10(9-19(2,16)17)12(14)13(15)18-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,16,17).
What are the key properties of methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid?
methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid has a molecular weight of 284.25 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid is sourced from PubChem (CID 59235825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).