2-hydroxy-2-phosphonobutanoic acid

C4H9O6P — CID 22117039

IUPAC2-hydroxy-2-phosphonobutanoic acid
SMILESCCC(O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H9O6P/c1-2-4(7,3(5)6)11(8,9)10/h7H,2H2,1H3,(H,5,6)(H2,8,9,10)
InChIKeyGFBAPAKFQJCVKM-UHFFFAOYSA-N
MW184.08 g/mol
LogP-0.65
Rot. Bonds3

About 2-hydroxy-2-phosphonobutanoic acid

2-hydroxy-2-phosphonobutanoic acid (PubChem CID 22117039) has the molecular formula C4H9O6P and a molecular weight of 184.08 g/mol. Its IUPAC name is 2-hydroxy-2-phosphonobutanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-phosphonobutanoic acid
PubChem CID22117039
Molecular FormulaC4H9O6P
Molecular Weight184.08 g/mol
Exact Mass184.01
IUPAC Name2-hydroxy-2-phosphonobutanoic acid
SMILESCCC(O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C4H9O6P/c1-2-4(7,3(5)6)11(8,9)10/h7H,2H2,1H3,(H,5,6)(H2,8,9,10)
InChIKeyGFBAPAKFQJCVKM-UHFFFAOYSA-N
XLogP-0.65
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.08
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[hydroxy(methoxy)phosphoryl]butanoic acid
CID 175746483
(2S)-2,3-dihydroxy-2-phosphonopropanoic acid
CID 101412434
(2R)-2-hydroxy-2-phosphono-3-sulfopropanoic acid
CID 21145204
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
2-ethyl-2-phosphonohexanoic acid
CID 88688583
3-(1-ethylpyridin-1-ium-3-yl)-2-hydroxy-2-phosphonopropanoic acid chloride
CID 19084745
(3-carboxy-3-hydroxy-3-phosphonopropyl)-dimethyl-(2-sulfanylideneethyl)azanium chloride
CID 19084738
ethylphosphonic acid;(1-hydroxy-1-phosphonopropyl)phosphonic acid
CID 162206462
2-hydroxy-3-(1-methylpyridin-1-ium-3-yl)-2-phosphonopropanoic acid chloride
CID 19084782
2-hydroxy-7,11,15-trimethyl-2-phosphonohexadeca-6,10,14-trienoic acid
CID 54070061
2-ethyl-2-phosphonododecanoic acid
CID 88504451

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-phosphonobutanoic acid?
The IUPAC name of 2-hydroxy-2-phosphonobutanoic acid (CID 22117039) is 2-hydroxy-2-phosphonobutanoic acid.
What is the SMILES notation for 2-hydroxy-2-phosphonobutanoic acid?
The canonical SMILES for 2-hydroxy-2-phosphonobutanoic acid is CCC(O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-hydroxy-2-phosphonobutanoic acid?
The InChIKey is GFBAPAKFQJCVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O6P/c1-2-4(7,3(5)6)11(8,9)10/h7H,2H2,1H3,(H,5,6)(H2,8,9,10).
What are the key properties of 2-hydroxy-2-phosphonobutanoic acid?
2-hydroxy-2-phosphonobutanoic acid has a molecular weight of 184.08 g/mol, XLogP of -0.65, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-phosphonobutanoic acid is sourced from PubChem (CID 22117039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).