(E)-2-(phosphonomethyl)but-2-enedioic acid

C5H7O7P — CID 14361008

IUPAC(E)-2-(phosphonomethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/CP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H7O7P/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H2,10,11,12)/b3-1-
InChIKeyCGPJGHSAAMMMFZ-IWQZZHSRSA-N
MW210.08 g/mol
LogP-0.74
Rot. Bonds4

About (E)-2-(phosphonomethyl)but-2-enedioic acid

(E)-2-(phosphonomethyl)but-2-enedioic acid (PubChem CID 14361008) has the molecular formula C5H7O7P and a molecular weight of 210.08 g/mol. Its IUPAC name is (E)-2-(phosphonomethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(phosphonomethyl)but-2-enedioic acid
PubChem CID14361008
Molecular FormulaC5H7O7P
Molecular Weight210.08 g/mol
Exact Mass209.99
IUPAC Name(E)-2-(phosphonomethyl)but-2-enedioic acid
SMILESO=C(O)/C=C(/CP(=O)(O)O)C(=O)O
InChIInChI=1S/C5H7O7P/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H2,10,11,12)/b3-1-
InChIKeyCGPJGHSAAMMMFZ-IWQZZHSRSA-N
XLogP-0.74
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.08
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

(E)-2-Methyl-3-Phosphonoacrylate
CID 15247809
alpha-(Dihydroxyphosphinylmethyl)acrylic acid
CID 151218
3-Methyl-4-phosphonobut-2-enoic acid
CID 54146523
3-(Fluoromethyl)-4-phosphonobut-2-enoic acid
CID 54030972
(E)-3-(fluoromethyl)-4-phosphonobut-2-enoic acid
CID 152766754
(E)-2-[(R)-hydroxy(phosphono)methyl]but-2-enedioic acid
CID 177930869
(E)-4-phosphonobut-2-enoic acid
CID 10535051
(Z)-2-(phosphonomethyl)but-2-enoic acid
CID 13972183
(Z)-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]but-2-enoic acid
CID 15735596
CID 17996661
CID 17996661
(E)-4-diethoxyphosphoryl-2-methylbut-2-enoic acid
CID 18639898
(Z)-2-phosphonobut-2-enedioic acid
CID 20557413

Frequently Asked Questions

What is the IUPAC name of (E)-2-(phosphonomethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(phosphonomethyl)but-2-enedioic acid (CID 14361008) is (E)-2-(phosphonomethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(phosphonomethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(phosphonomethyl)but-2-enedioic acid is O=C(O)/C=C(/CP(=O)(O)O)C(=O)O.
What is the InChIKey of (E)-2-(phosphonomethyl)but-2-enedioic acid?
The InChIKey is CGPJGHSAAMMMFZ-IWQZZHSRSA-N. The full InChI is InChI=1S/C5H7O7P/c6-4(7)1-3(5(8)9)2-13(10,11)12/h1H,2H2,(H,6,7)(H,8,9)(H2,10,11,12)/b3-1-.
What are the key properties of (E)-2-(phosphonomethyl)but-2-enedioic acid?
(E)-2-(phosphonomethyl)but-2-enedioic acid has a molecular weight of 210.08 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(phosphonomethyl)but-2-enedioic acid is sourced from PubChem (CID 14361008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).