(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid

C5H6O4 — CID 102013932

IUPAC(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
SMILESO=CC/C(=C\O)C(=O)O
InChIInChI=1S/C5H6O4/c6-2-1-4(3-7)5(8)9/h2-3,7H,1H2,(H,8,9)/b4-3+
InChIKeySFQZCUFBHCBQSB-ONEGZZNKSA-N
MW130.10 g/mol
LogP0.10
Rot. Bonds3

About (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid

(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid (PubChem CID 102013932) has the molecular formula C5H6O4 and a molecular weight of 130.10 g/mol. Its IUPAC name is (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
PubChem CID102013932
Molecular FormulaC5H6O4
Molecular Weight130.10 g/mol
Exact Mass130.03
IUPAC Name(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid
SMILESO=CC/C(=C\O)C(=O)O
InChIInChI=1S/C5H6O4/c6-2-1-4(3-7)5(8)9/h2-3,7H,1H2,(H,8,9)/b4-3+
InChIKeySFQZCUFBHCBQSB-ONEGZZNKSA-N
XLogP0.10
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dioxohexanedial
CID 123634764
3-oxopropanoic acid;hydrochloride
CID 172858364
(2E)-2-(hydroxymethylidene)pentanoic acid
CID 88655621
2-(hydroxymethylidene)hexanoic acid
CID 87593168
(2Z)-2-(hydroxymethylidene)heptanoic acid
CID 23213326
carbonic acid;formic acid;oxalic acid
CID 158955733
4-(diethylamino)-3-oxobutanal
CID 45088531
carbonic acid;formic acid
CID 87787770
(E)-3-hydroxypent-3-enal
CID 142089411
chromium;3-oxobutanal
CID 174605228
λ2-plumbane;3-oxobutanal
CID 173391243
but-2-ene-1,2,4-tricarboxylic acid
CID 57041970

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid?
The IUPAC name of (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid (CID 102013932) is (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid.
What is the SMILES notation for (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid?
The canonical SMILES for (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid is O=CC/C(=C\O)C(=O)O.
What is the InChIKey of (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid?
The InChIKey is SFQZCUFBHCBQSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C5H6O4/c6-2-1-4(3-7)5(8)9/h2-3,7H,1H2,(H,8,9)/b4-3+.
What are the key properties of (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid?
(2E)-2-(hydroxymethylidene)-4-oxobutanoic acid has a molecular weight of 130.10 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(hydroxymethylidene)-4-oxobutanoic acid is sourced from PubChem (CID 102013932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).