2-hydroxy-4-phosphonobutanoic acid;methanol

C5H13O7P — CID 175009801

IUPAC2-hydroxy-4-phosphonobutanoic acid;methanol
SMILESCO.O=C(O)C(O)CCP(=O)(O)O
InChIInChI=1S/C4H9O6P.CH4O/c5-3(4(6)7)1-2-11(8,9)10;1-2/h3,5H,1-2H2,(H,6,7)(H2,8,9,10);2H,1H3
InChIKeyHRVFUBHWVFXLIP-UHFFFAOYSA-N
MW216.13 g/mol
LogP-1.39
Rot. Bonds4

About 2-hydroxy-4-phosphonobutanoic acid;methanol

2-hydroxy-4-phosphonobutanoic acid;methanol (PubChem CID 175009801) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is 2-hydroxy-4-phosphonobutanoic acid;methanol.

Molecular Properties

Compound Name2-hydroxy-4-phosphonobutanoic acid;methanol
PubChem CID175009801
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name2-hydroxy-4-phosphonobutanoic acid;methanol
SMILESCO.O=C(O)C(O)CCP(=O)(O)O
InChIInChI=1S/C4H9O6P.CH4O/c5-3(4(6)7)1-2-11(8,9)10;1-2/h3,5H,1-2H2,(H,6,7)(H2,8,9,10);2H,1H3
InChIKeyHRVFUBHWVFXLIP-UHFFFAOYSA-N
XLogP-1.39
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 5-1.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-amino-3-hydroxypropyl)phosphonic acid
CID 57001099
2,5-dihydroxyhexanoic acid
CID 18424665
(2R)-2-hydroxypentanedioic acid;hydrate
CID 141372843
2-phosphonopropanoic acid;3-phosphonopropanoic acid
CID 161192791
2-hydroxy-17-methyloctadecanoic acid
CID 23427391
potassium;sodium;hydride;2-hydroxybutanedioic acid;phosphoric acid
CID 174791602
sodium;hydride;(2R)-2-hydroxypentanedioic acid
CID 174887046
(2R)-2-hydroxyhexanoic acid
CID 6995511
3-phosphonopropanoic acid;zirconium
CID 88720720
3,3-dichloropropylphosphonic acid
CID 91996618
2-hydroxyheptanoic acid
CID 2750949
2-hydroxypentanedioic acid;urea
CID 175478828

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-phosphonobutanoic acid;methanol?
The IUPAC name of 2-hydroxy-4-phosphonobutanoic acid;methanol (CID 175009801) is 2-hydroxy-4-phosphonobutanoic acid;methanol.
What is the SMILES notation for 2-hydroxy-4-phosphonobutanoic acid;methanol?
The canonical SMILES for 2-hydroxy-4-phosphonobutanoic acid;methanol is CO.O=C(O)C(O)CCP(=O)(O)O.
What is the InChIKey of 2-hydroxy-4-phosphonobutanoic acid;methanol?
The InChIKey is HRVFUBHWVFXLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O6P.CH4O/c5-3(4(6)7)1-2-11(8,9)10;1-2/h3,5H,1-2H2,(H,6,7)(H2,8,9,10);2H,1H3.
What are the key properties of 2-hydroxy-4-phosphonobutanoic acid;methanol?
2-hydroxy-4-phosphonobutanoic acid;methanol has a molecular weight of 216.13 g/mol, XLogP of -1.39, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-phosphonobutanoic acid;methanol is sourced from PubChem (CID 175009801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).