phosphono butanoate;phosphoric acid

C4H12O9P2 — CID 175184207

IUPACphosphono butanoate;phosphoric acid
SMILESCCCC(=O)OP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9O5P.H3O4P/c1-2-3-4(5)9-10(6,7)8;1-5(2,3)4/h2-3H2,1H3,(H2,6,7,8);(H3,1,2,3,4)
InChIKeySFXRAEVMUFASJO-UHFFFAOYSA-N
MW266.08 g/mol
LogP-0.51
Rot. Bonds3

About phosphono butanoate;phosphoric acid

phosphono butanoate;phosphoric acid (PubChem CID 175184207) has the molecular formula C4H12O9P2 and a molecular weight of 266.08 g/mol. Its IUPAC name is phosphono butanoate;phosphoric acid.

Molecular Properties

Compound Namephosphono butanoate;phosphoric acid
PubChem CID175184207
Molecular FormulaC4H12O9P2
Molecular Weight266.08 g/mol
Exact Mass266.00
IUPAC Namephosphono butanoate;phosphoric acid
SMILESCCCC(=O)OP(=O)(O)O.O=P(O)(O)O
InChIInChI=1S/C4H9O5P.H3O4P/c1-2-3-4(5)9-10(6,7)8;1-5(2,3)4/h2-3H2,1H3,(H2,6,7,8);(H3,1,2,3,4)
InChIKeySFXRAEVMUFASJO-UHFFFAOYSA-N
XLogP-0.51
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.08
LogP ≤ 5-0.51
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

phosphono butanoate
CID 266
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;phosphoric acid?
The IUPAC name of phosphono butanoate;phosphoric acid (CID 175184207) is phosphono butanoate;phosphoric acid.
What is the SMILES notation for phosphono butanoate;phosphoric acid?
The canonical SMILES for phosphono butanoate;phosphoric acid is CCCC(=O)OP(=O)(O)O.O=P(O)(O)O.
What is the InChIKey of phosphono butanoate;phosphoric acid?
The InChIKey is SFXRAEVMUFASJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9O5P.H3O4P/c1-2-3-4(5)9-10(6,7)8;1-5(2,3)4/h2-3H2,1H3,(H2,6,7,8);(H3,1,2,3,4).
What are the key properties of phosphono butanoate;phosphoric acid?
phosphono butanoate;phosphoric acid has a molecular weight of 266.08 g/mol, XLogP of -0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono butanoate;phosphoric acid is sourced from PubChem (CID 175184207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).