hydron;(E)-4-hydroxy-4-oxobut-2-enoate

C4H4O4 — CID 173073039

💊View drug profile → fumaric acid
IUPAChydron;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[H+]
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
MW116.07 g/mol
LogP-1.51
Rot. Bonds2

About hydron;(E)-4-hydroxy-4-oxobut-2-enoate

hydron;(E)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 173073039) has the molecular formula C4H4O4 and a molecular weight of 116.07 g/mol. Its IUPAC name is hydron;(E)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Namehydron;(E)-4-hydroxy-4-oxobut-2-enoate
PubChem CID173073039
Molecular FormulaC4H4O4
Molecular Weight116.07 g/mol
Exact Mass116.01
IUPAC Namehydron;(E)-4-hydroxy-4-oxobut-2-enoate
SMILESO=C([O-])/C=C/C(=O)O.[H+]
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-N
XLogP-1.51
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.07
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Maleic Acid
CID 444266
Fumaric Acid
CID 444972
Muconic Acid
CID 5356793
Monomethyl Fumarate
CID 5369209
Crotonic Acid
CID 637090
Fumarate
CID 5460307
Sodium Fumarate
CID 6076814
Monomethyl maleate
CID 5354456
cis,cis-Muconic acid
CID 5280518
Maleate(2-)
CID 5288227
2-Butenedioic acid
CID 723
Isocrotonic acid
CID 643792

Frequently Asked Questions

What is the IUPAC name of hydron;(E)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of hydron;(E)-4-hydroxy-4-oxobut-2-enoate (CID 173073039) is hydron;(E)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for hydron;(E)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for hydron;(E)-4-hydroxy-4-oxobut-2-enoate is O=C([O-])/C=C/C(=O)O.[H+].
What is the InChIKey of hydron;(E)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is VZCYOOQTPOCHFL-OWOJBTEDSA-N. The full InChI is InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+.
What are the key properties of hydron;(E)-4-hydroxy-4-oxobut-2-enoate?
hydron;(E)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 116.07 g/mol, XLogP of -1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;(E)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 173073039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).