4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine

C5H9I2O5P — CID 158506302

IUPAC4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
SMILESCP(=O)(O)CCC(=O)C(=O)O.II
InChIInChI=1S/C5H9O5P.I2/c1-11(9,10)3-2-4(6)5(7)8;1-2/h2-3H2,1H3,(H,7,8)(H,9,10);
InChIKeyHKMSMWFIZSWOFP-UHFFFAOYSA-N
MW433.90 g/mol
LogP1.70
Rot. Bonds4

About 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine

4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine (PubChem CID 158506302) has the molecular formula C5H9I2O5P and a molecular weight of 433.90 g/mol. Its IUPAC name is 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine.

Molecular Properties

Compound Name4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
PubChem CID158506302
Molecular FormulaC5H9I2O5P
Molecular Weight433.90 g/mol
Exact Mass433.83
IUPAC Name4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
SMILESCP(=O)(O)CCC(=O)C(=O)O.II
InChIInChI=1S/C5H9O5P.I2/c1-11(9,10)3-2-4(6)5(7)8;1-2/h2-3H2,1H3,(H,7,8)(H,9,10);
InChIKeyHKMSMWFIZSWOFP-UHFFFAOYSA-N
XLogP1.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-amino-3,4-dioxobutyl)-methylphosphinic acid
CID 15653739
4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
CID 176523212
[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid
CID 88708749
6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
CID 58609437
methyl(propyl)phosphinic acid
CID 10992780
2-oxopentanoic acid;dihydrochloride
CID 143025577
2-bromoethyl(methyl)phosphinic acid
CID 15783673
[3-[3-[3-[hydroxy(methyl)phosphoryl]propanoyloxy]-2,2-dimethylpropoxy]-3-oxopropyl]-methylphosphinic acid
CID 132594746
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid
CID 4794
2-oxobutanoic acid;hydrate
CID 87187128
4-hydroxy-2-oxobutanoic acid
CID 168875529
butanedioic acid;2-oxopentanedioic acid
CID 87572846

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine?
The IUPAC name of 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine (CID 158506302) is 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine.
What is the SMILES notation for 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine?
The canonical SMILES for 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine is CP(=O)(O)CCC(=O)C(=O)O.II.
What is the InChIKey of 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine?
The InChIKey is HKMSMWFIZSWOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O5P.I2/c1-11(9,10)3-2-4(6)5(7)8;1-2/h2-3H2,1H3,(H,7,8)(H,9,10);.
What are the key properties of 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine?
4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine has a molecular weight of 433.90 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine is sourced from PubChem (CID 158506302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).