(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate

C5H6O8P- — CID 170514960

IUPAC(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate
SMILESO=C(O)/C=C(\C(=O)[O-])C(O)P(=O)(O)O
InChIInChI=1S/C5H7O8P/c6-3(7)1-2(4(8)9)5(10)14(11,12)13/h1,5,10H,(H,6,7)(H,8,9)(H2,11,12,13)/p-1/b2-1+
InChIKeyHGGAWKPCOKYWSX-OWOJBTEDSA-M
MW225.07 g/mol
LogP-2.76
Rot. Bonds4

About (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate

(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate (PubChem CID 170514960) has the molecular formula C5H6O8P- and a molecular weight of 225.07 g/mol. Its IUPAC name is (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate.

Molecular Properties

Compound Name(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate
PubChem CID170514960
Molecular FormulaC5H6O8P-
Molecular Weight225.07 g/mol
Exact Mass224.98
IUPAC Name(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate
SMILESO=C(O)/C=C(\C(=O)[O-])C(O)P(=O)(O)O
InChIInChI=1S/C5H7O8P/c6-3(7)1-2(4(8)9)5(10)14(11,12)13/h1,5,10H,(H,6,7)(H,8,9)(H2,11,12,13)/p-1/b2-1+
InChIKeyHGGAWKPCOKYWSX-OWOJBTEDSA-M
XLogP-2.76
TPSA155.19 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.07
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-phosphonoacetate
CID 23615312
dipotassium;2,3-dihydroxybutanedioic acid;hydrogen phosphate
CID 158028853
(1,5-dihydroxy-2,3,4-trioxo-5-phosphonopentyl)phosphonic acid
CID 91125864
dipotassium;[hydroxy(phosphonato)methyl]phosphonic acid
CID 155666645
(E)-2-(1,3-diamino-1,3-dioxopropan-2-yl)but-2-enedioic acid
CID 88820236
sodium;2-hydroxy-2-oxoacetate;phosphoric acid
CID 159452924
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
3-methyl-4-phosphonobut-2-enoic acid
CID 54146523
dipotassium;(2R,3S)-2,3-dihydroxybutanedioate
CID 6452017
potassium;dihydrogen phosphate;2-hydroxypropanoic acid
CID 174779739
aminomethylphosphonic acid;oxaldehydic acid
CID 19801371
2-amino-2-phosphonoacetic acid
CID 14104870

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate?
The IUPAC name of (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate (CID 170514960) is (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate.
What is the SMILES notation for (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate?
The canonical SMILES for (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate is O=C(O)/C=C(\C(=O)[O-])C(O)P(=O)(O)O.
What is the InChIKey of (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate?
The InChIKey is HGGAWKPCOKYWSX-OWOJBTEDSA-M. The full InChI is InChI=1S/C5H7O8P/c6-3(7)1-2(4(8)9)5(10)14(11,12)13/h1,5,10H,(H,6,7)(H,8,9)(H2,11,12,13)/p-1/b2-1+.
What are the key properties of (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate?
(E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate has a molecular weight of 225.07 g/mol, XLogP of -2.76, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-[hydroxy(phosphono)methyl]-4-oxobut-2-enoate is sourced from PubChem (CID 170514960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).