[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid

C4H11O9P3 — CID 130302835

IUPAC[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid
SMILESC/C(=C(/CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H11O9P3/c1-3(15(8,9)10)4(16(11,12)13)2-14(5,6)7/h2H2,1H3,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/b4-3+
InChIKeyGPUUBFPJSYFWFF-ONEGZZNKSA-N
MW296.05 g/mol
LogP-0.25
Rot. Bonds4

About [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid

[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid (PubChem CID 130302835) has the molecular formula C4H11O9P3 and a molecular weight of 296.05 g/mol. Its IUPAC name is [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid.

Molecular Properties

Compound Name[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid
PubChem CID130302835
Molecular FormulaC4H11O9P3
Molecular Weight296.05 g/mol
Exact Mass295.96
IUPAC Name[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid
SMILESC/C(=C(/CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C4H11O9P3/c1-3(15(8,9)10)4(16(11,12)13)2-14(5,6)7/h2H2,1H3,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/b4-3+
InChIKeyGPUUBFPJSYFWFF-ONEGZZNKSA-N
XLogP-0.25
TPSA172.59 Ų
H-Bond Donors6
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.05
LogP ≤ 5-0.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 70692044
3-methyl-4-phosphonobut-2-enoic acid
CID 54146523
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CID 174478307
3,5,5,5-tetrafluoropent-2-en-2-ylphosphonic acid
CID 154509952
2-phosphonoacetic acid;zirconium
CID 87438381
3-[bis(2-methylprop-2-enyl)phosphoryl]-2-methylprop-1-ene
CID 13384189
(2-bromo-2-oxoethyl)phosphonic acid
CID 87391057
aminomethylphosphonic acid;azane
CID 173452353
aminomethylphosphonic acid;hydrate
CID 172785575
ethylphosphonic acid;phosphoric acid
CID 87124135
ethylphosphonic acid;zirconium
CID 161117919
acetamide;phosphonomethylphosphonic acid
CID 19382971

Frequently Asked Questions

What is the IUPAC name of [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid?
The IUPAC name of [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid (CID 130302835) is [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid.
What is the SMILES notation for [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid?
The canonical SMILES for [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid is C/C(=C(/CP(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid?
The InChIKey is GPUUBFPJSYFWFF-ONEGZZNKSA-N. The full InChI is InChI=1S/C4H11O9P3/c1-3(15(8,9)10)4(16(11,12)13)2-14(5,6)7/h2H2,1H3,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)/b4-3+.
What are the key properties of [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid?
[(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid has a molecular weight of 296.05 g/mol, XLogP of -0.25, 4 rotatable bonds, 6 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,3-diphosphonobut-2-en-2-yl]phosphonic acid is sourced from PubChem (CID 130302835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).