(E)-but-2-enedioate

C4H2O4-2 — CID 5460307

IUPAC(E)-but-2-enedioate
SMILESO=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-L
MW114.06 g/mol
LogP-2.96
Rot. Bonds2

About (E)-but-2-enedioate

(E)-but-2-enedioate (PubChem CID 5460307) has the molecular formula C4H2O4-2 and a molecular weight of 114.06 g/mol. Its IUPAC name is (E)-but-2-enedioate.

Molecular Properties

Compound Name(E)-but-2-enedioate
PubChem CID5460307
Molecular FormulaC4H2O4-2
Molecular Weight114.06 g/mol
Exact Mass114.00
IUPAC Name(E)-but-2-enedioate
SMILESO=C([O-])/C=C/C(=O)[O-]
InChIInChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+
InChIKeyVZCYOOQTPOCHFL-OWOJBTEDSA-L
XLogP-2.96
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.06
LogP ≤ 5-2.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dicalcium bis((Z)-but-2-enedioate)
CID 160931000
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
beryllium (Z)-but-2-enedioate
CID 140577680
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
dizinc bis(but-2-enedioate)
CID 173264948
tris((Z)-but-2-enedioate);bis(cobalt(3+))
CID 158794595
tris((Z)-but-2-enedioate);neodymium
CID 139595444
calcium;but-2-enedioate;trihydrate
CID 74057853
copper;zinc;bis((Z)-but-2-enedioate)
CID 175691344

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioate?
The IUPAC name of (E)-but-2-enedioate (CID 5460307) is (E)-but-2-enedioate.
What is the SMILES notation for (E)-but-2-enedioate?
The canonical SMILES for (E)-but-2-enedioate is O=C([O-])/C=C/C(=O)[O-].
What is the InChIKey of (E)-but-2-enedioate?
The InChIKey is VZCYOOQTPOCHFL-OWOJBTEDSA-L. The full InChI is InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+.
What are the key properties of (E)-but-2-enedioate?
(E)-but-2-enedioate has a molecular weight of 114.06 g/mol, XLogP of -2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioate is sourced from PubChem (CID 5460307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).