4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid

C6H9O5P — CID 176523212

IUPAC4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
SMILESCP(=O)(O)CCC(=C=O)C(=O)O
InChIInChI=1S/C6H9O5P/c1-12(10,11)3-2-5(4-7)6(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyOPRVJOQTEJKCLD-UHFFFAOYSA-N
MW192.11 g/mol
LogP0.12
Rot. Bonds4

About 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid

4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid (PubChem CID 176523212) has the molecular formula C6H9O5P and a molecular weight of 192.11 g/mol. Its IUPAC name is 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid.

Molecular Properties

Compound Name4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
PubChem CID176523212
Molecular FormulaC6H9O5P
Molecular Weight192.11 g/mol
Exact Mass192.02
IUPAC Name4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid
SMILESCP(=O)(O)CCC(=C=O)C(=O)O
InChIInChI=1S/C6H9O5P/c1-12(10,11)3-2-5(4-7)6(8)9/h2-3H2,1H3,(H,8,9)(H,10,11)
InChIKeyOPRVJOQTEJKCLD-UHFFFAOYSA-N
XLogP0.12
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.11
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[hydroxy(methyl)phosphoryl]-2-oxobutanoic acid;molecular iodine
CID 158506302
2-(oxomethylidene)hexanoic acid
CID 54172155
(4-amino-3,4-dioxobutyl)-methylphosphinic acid
CID 15653739
2-(oxomethylidene)tridecanedioic acid
CID 176539376
6-[hydroxy(methyl)phosphoryl]-2,3-dimethyl-4-oxohexanoic acid
CID 58609437
methyl(propyl)phosphinic acid
CID 10992780
[4-(diethylamino)-3,4-dioxobutyl]-methylphosphinic acid
CID 88708749
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
butyl(methyl)phosphinic acid
CID 10909622
(2S)-2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;azane
CID 13034856

Frequently Asked Questions

What is the IUPAC name of 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid?
The IUPAC name of 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid (CID 176523212) is 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid.
What is the SMILES notation for 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid?
The canonical SMILES for 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid is CP(=O)(O)CCC(=C=O)C(=O)O.
What is the InChIKey of 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid?
The InChIKey is OPRVJOQTEJKCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O5P/c1-12(10,11)3-2-5(4-7)6(8)9/h2-3H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid?
4-[hydroxy(methyl)phosphoryl]-2-(oxomethylidene)butanoic acid has a molecular weight of 192.11 g/mol, XLogP of 0.12, 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-(oxomethylidene)butanoic acid is sourced from PubChem (CID 176523212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).