phosphono butanoate

C4H9O5P — CID 266

IUPACphosphono butanoate
SMILESCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyJSHMCUNOMIZJDJ-UHFFFAOYSA-N
MW168.08 g/mol
LogP0.42
Rot. Bonds3

About phosphono butanoate

phosphono butanoate (PubChem CID 266) has the molecular formula C4H9O5P and a molecular weight of 168.08 g/mol. Its IUPAC name is phosphono butanoate.

Molecular Properties

Compound Namephosphono butanoate
PubChem CID266
Molecular FormulaC4H9O5P
Molecular Weight168.08 g/mol
Exact Mass168.02
IUPAC Namephosphono butanoate
SMILESCCCC(=O)OP(=O)(O)O
InChIInChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8)
InChIKeyJSHMCUNOMIZJDJ-UHFFFAOYSA-N
XLogP0.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.08
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phosphono butanoate;phosphoric acid
CID 175184207
butanoyloxy(methyl)phosphinic acid
CID 174651436
di(butanoyloxy)phosphoryl butanoate
CID 23615252
potassium;hydride;phosphono decanoate
CID 173362975
trisodium;hydride;phosphono octadecanoate
CID 175375815
diethylphosphoryl butanoate
CID 19107766
ethene;phosphono octadecanoate;hydrate
CID 175287151
phosphono docos-13-enoate
CID 173153244
phosphono 4-hydroxybutanoate
CID 141302386
neodymium;phosphono (Z)-octadec-9-enoate
CID 175084367
[2-hydroxyethyl(methyl)phosphoryl] butanoate
CID 174856691
phosphono 2-hydroxyacetate
CID 22320969

Frequently Asked Questions

What is the IUPAC name of phosphono butanoate?
The IUPAC name of phosphono butanoate (CID 266) is phosphono butanoate.
What is the SMILES notation for phosphono butanoate?
The canonical SMILES for phosphono butanoate is CCCC(=O)OP(=O)(O)O.
What is the InChIKey of phosphono butanoate?
The InChIKey is JSHMCUNOMIZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P/c1-2-3-4(5)9-10(6,7)8/h2-3H2,1H3,(H2,6,7,8).
What are the key properties of phosphono butanoate?
phosphono butanoate has a molecular weight of 168.08 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono butanoate is sourced from PubChem (CID 266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).