(E)-4-hydroxybut-2-enoate

C4H5O3- — CID 19770800

IUPAC(E)-4-hydroxybut-2-enoate
SMILESO=C([O-])/C=C/CO
InChIInChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/p-1/b2-1+
InChIKeyRMQJECWPWQIIPW-OWOJBTEDSA-M
MW101.08 g/mol
LogP-1.72
Rot. Bonds2

About (E)-4-hydroxybut-2-enoate

(E)-4-hydroxybut-2-enoate (PubChem CID 19770800) has the molecular formula C4H5O3- and a molecular weight of 101.08 g/mol. Its IUPAC name is (E)-4-hydroxybut-2-enoate.

Molecular Properties

Compound Name(E)-4-hydroxybut-2-enoate
PubChem CID19770800
Molecular FormulaC4H5O3-
Molecular Weight101.08 g/mol
Exact Mass101.02
IUPAC Name(E)-4-hydroxybut-2-enoate
SMILESO=C([O-])/C=C/CO
InChIInChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/p-1/b2-1+
InChIKeyRMQJECWPWQIIPW-OWOJBTEDSA-M
XLogP-1.72
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.08
LogP ≤ 5-1.72
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

(E)-but-2-enedioate
CID 5460307
sodium pent-2-enoate
CID 141188038
pentasodium;pentakis((E)-pent-2-enoate)
CID 91885279
aluminum tris((E)-4-bromobut-2-enoate)
CID 162208468
diazanium;(E)-but-2-enedioate;ethanol
CID 172813479
disodium;(Z)-but-2-enedioate
CID 6364608
bis((Z)-but-2-enedioate);copper
CID 172736667
but-2-enedioate;manganese(2+)
CID 57354505
disodium;(2,3-13C2)but-2-enedioate
CID 118797082
tris((E)-but-2-enedioate);bis(ytterbium(3+))
CID 158085240
beryllium (Z)-but-2-enedioate
CID 140577680
dizinc bis(but-2-enedioate)
CID 173264948

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxybut-2-enoate?
The IUPAC name of (E)-4-hydroxybut-2-enoate (CID 19770800) is (E)-4-hydroxybut-2-enoate.
What is the SMILES notation for (E)-4-hydroxybut-2-enoate?
The canonical SMILES for (E)-4-hydroxybut-2-enoate is O=C([O-])/C=C/CO.
What is the InChIKey of (E)-4-hydroxybut-2-enoate?
The InChIKey is RMQJECWPWQIIPW-OWOJBTEDSA-M. The full InChI is InChI=1S/C4H6O3/c5-3-1-2-4(6)7/h1-2,5H,3H2,(H,6,7)/p-1/b2-1+.
What are the key properties of (E)-4-hydroxybut-2-enoate?
(E)-4-hydroxybut-2-enoate has a molecular weight of 101.08 g/mol, XLogP of -1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxybut-2-enoate is sourced from PubChem (CID 19770800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).