(3-hydroxy-4-oxobutyl)phosphonic acid

C4H9O5P — CID 3016813

IUPAC(3-hydroxy-4-oxobutyl)phosphonic acid
SMILESO=CC(O)CCP(=O)(O)O
InChIInChI=1S/C4H9O5P/c5-3-4(6)1-2-10(7,8)9/h3-4,6H,1-2H2,(H2,7,8,9)
InChIKeyFYPZKPPLQYFQCW-UHFFFAOYSA-N
MW168.08 g/mol
LogP-0.89
Rot. Bonds4

About (3-hydroxy-4-oxobutyl)phosphonic acid

(3-hydroxy-4-oxobutyl)phosphonic acid (PubChem CID 3016813) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is (3-hydroxy-4-oxobutyl)phosphonic acid.

Molecular Properties

Compound Name(3-hydroxy-4-oxobutyl)phosphonic acid
PubChem CID3016813
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Name(3-hydroxy-4-oxobutyl)phosphonic acid
SMILESO=CC(O)CCP(=O)(O)O
InChIInChI=1S/C4H9O5P/c5-3-4(6)1-2-10(7,8)9/h3-4,6H,1-2H2,(H2,7,8,9)
InChIKeyFYPZKPPLQYFQCW-UHFFFAOYSA-N
XLogP-0.89
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-oxobutyl)phosphonic acid?
The IUPAC name of (3-hydroxy-4-oxobutyl)phosphonic acid (CID 3016813) is (3-hydroxy-4-oxobutyl)phosphonic acid.
What is the SMILES notation for (3-hydroxy-4-oxobutyl)phosphonic acid?
The canonical SMILES for (3-hydroxy-4-oxobutyl)phosphonic acid is O=CC(O)CCP(=O)(O)O.
What is the InChIKey of (3-hydroxy-4-oxobutyl)phosphonic acid?
The InChIKey is FYPZKPPLQYFQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c5-3-4(6)1-2-10(7,8)9/h3-4,6H,1-2H2,(H2,7,8,9).
What are the key properties of (3-hydroxy-4-oxobutyl)phosphonic acid?
(3-hydroxy-4-oxobutyl)phosphonic acid has a molecular weight of 168.08 g/mol, XLogP of -0.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-oxobutyl)phosphonic acid is sourced from PubChem (CID 3016813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).