(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid

C5H8O4 — CID 22867772

IUPAC(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid
SMILESO=C(O)/C(=C/CO)CO
InChIInChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h1,6-7H,2-3H2,(H,8,9)/b4-1+
InChIKeyJFUHCIGGZNIBEE-DAFODLJHSA-N
MW132.12 g/mol
LogP-1.02
Rot. Bonds3

About (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid

(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid (PubChem CID 22867772) has the molecular formula C5H8O4 and a molecular weight of 132.12 g/mol. Its IUPAC name is (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid
PubChem CID22867772
Molecular FormulaC5H8O4
Molecular Weight132.12 g/mol
Exact Mass132.04
IUPAC Name(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid
SMILESO=C(O)/C(=C/CO)CO
InChIInChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h1,6-7H,2-3H2,(H,8,9)/b4-1+
InChIKeyJFUHCIGGZNIBEE-DAFODLJHSA-N
XLogP-1.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.12
LogP ≤ 5-1.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
1,8-dihydroxy-3-(hydroxymethyl)oct-2-en-4-one
CID 57123485
1,9-dihydroxy-3-(hydroxymethyl)non-2-en-4-one
CID 91340131
2-(hydroxymethyl)-5-phenylpent-2-enoic acid
CID 70470886
magnesium oxalic acid
CID 54611841
5-ethyl-2-(hydroxymethyl)non-2-enoic acid
CID 57299484
2-(3-hydroxypropyl)pent-2-enoic acid
CID 88785343
ethane-1,2-diol;oxalic acid
CID 87112589
heptane-1,7-diol;oxalic acid
CID 175705321
ethanol;oxalic acid
CID 172820699
carbonic acid;formic acid;oxalic acid
CID 158955733
2-ethylidene-8-hydroxyoctanoic acid
CID 123361618

Frequently Asked Questions

What is the IUPAC name of (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid?
The IUPAC name of (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid (CID 22867772) is (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid.
What is the SMILES notation for (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid?
The canonical SMILES for (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid is O=C(O)/C(=C/CO)CO.
What is the InChIKey of (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid?
The InChIKey is JFUHCIGGZNIBEE-DAFODLJHSA-N. The full InChI is InChI=1S/C5H8O4/c6-2-1-4(3-7)5(8)9/h1,6-7H,2-3H2,(H,8,9)/b4-1+.
What are the key properties of (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid?
(E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid has a molecular weight of 132.12 g/mol, XLogP of -1.02, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-hydroxy-2-(hydroxymethyl)but-2-enoic acid is sourced from PubChem (CID 22867772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).