(E)-2-phosphonooxybut-2-enoic acid

C4H7O6P — CID 59863751

IUPAC(E)-2-phosphonooxybut-2-enoic acid
SMILESC/C=C(/OP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
InChIKeyFGYIHYXZLMDROB-NSCUHMNNSA-N
MW182.07 g/mol
LogP0.08
Rot. Bonds3

About (E)-2-phosphonooxybut-2-enoic acid

(E)-2-phosphonooxybut-2-enoic acid (PubChem CID 59863751) has the molecular formula C4H7O6P and a molecular weight of 182.07 g/mol. Its IUPAC name is (E)-2-phosphonooxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-2-phosphonooxybut-2-enoic acid
PubChem CID59863751
Molecular FormulaC4H7O6P
Molecular Weight182.07 g/mol
Exact Mass182.00
IUPAC Name(E)-2-phosphonooxybut-2-enoic acid
SMILESC/C=C(/OP(=O)(O)O)C(=O)O
InChIInChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
InChIKeyFGYIHYXZLMDROB-NSCUHMNNSA-N
XLogP0.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.07
LogP ≤ 50.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1,1,1-trifluorobut-2-en-2-yl dihydrogen phosphate
CID 90860946
(Z)-2-ethenoxybut-2-enoic acid
CID 142329685
dilithium;hydride;phosphono hydrogen carbonate
CID 174596841
dicalcium;hydride;phosphono hydrogen carbonate
CID 173003816
barium(2+);2-phosphonooxyprop-2-enoic acid;silver
CID 54606075
(E)-4-oxo-4-phosphonooxybut-2-enoic acid
CID 173191620
potassium;sodium;hydride;phosphono hydrogen carbonate
CID 174050740
trisodium;hydride;phosphono hydrogen carbonate;dodecahydrate
CID 175560096
lithium;potassium;phosphono acetate
CID 71300541
(Z)-2-prop-2-enoxybut-2-enoic acid
CID 25228924
2-prop-2-enoxybut-2-enoic acid
CID 74409051
phosphoric acid;prop-1-ene
CID 175586036

Frequently Asked Questions

What is the IUPAC name of (E)-2-phosphonooxybut-2-enoic acid?
The IUPAC name of (E)-2-phosphonooxybut-2-enoic acid (CID 59863751) is (E)-2-phosphonooxybut-2-enoic acid.
What is the SMILES notation for (E)-2-phosphonooxybut-2-enoic acid?
The canonical SMILES for (E)-2-phosphonooxybut-2-enoic acid is C/C=C(/OP(=O)(O)O)C(=O)O.
What is the InChIKey of (E)-2-phosphonooxybut-2-enoic acid?
The InChIKey is FGYIHYXZLMDROB-NSCUHMNNSA-N. The full InChI is InChI=1S/C4H7O6P/c1-2-3(4(5)6)10-11(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+.
What are the key properties of (E)-2-phosphonooxybut-2-enoic acid?
(E)-2-phosphonooxybut-2-enoic acid has a molecular weight of 182.07 g/mol, XLogP of 0.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-phosphonooxybut-2-enoic acid is sourced from PubChem (CID 59863751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).