(2Z)-2-(hydroxymethylidene)-3-oxobutanal

C5H6O3 — CID 59124460

IUPAC(2Z)-2-(hydroxymethylidene)-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\O
InChIInChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,6H,1H3/b5-2-
InChIKeyKTZCBGKYRGPFMC-DJWKRKHSSA-N
MW114.10 g/mol
LogP0.22
Rot. Bonds2

About (2Z)-2-(hydroxymethylidene)-3-oxobutanal

(2Z)-2-(hydroxymethylidene)-3-oxobutanal (PubChem CID 59124460) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is (2Z)-2-(hydroxymethylidene)-3-oxobutanal.

Molecular Properties

Compound Name(2Z)-2-(hydroxymethylidene)-3-oxobutanal
PubChem CID59124460
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name(2Z)-2-(hydroxymethylidene)-3-oxobutanal
SMILESCC(=O)/C(C=O)=C\O
InChIInChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,6H,1H3/b5-2-
InChIKeyKTZCBGKYRGPFMC-DJWKRKHSSA-N
XLogP0.22
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.22
H-Bond Donors ≤ 51
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(hydroxymethylidene)-3-oxobutanal?
The IUPAC name of (2Z)-2-(hydroxymethylidene)-3-oxobutanal (CID 59124460) is (2Z)-2-(hydroxymethylidene)-3-oxobutanal.
What is the SMILES notation for (2Z)-2-(hydroxymethylidene)-3-oxobutanal?
The canonical SMILES for (2Z)-2-(hydroxymethylidene)-3-oxobutanal is CC(=O)/C(C=O)=C\O.
What is the InChIKey of (2Z)-2-(hydroxymethylidene)-3-oxobutanal?
The InChIKey is KTZCBGKYRGPFMC-DJWKRKHSSA-N. The full InChI is InChI=1S/C5H6O3/c1-4(8)5(2-6)3-7/h2-3,6H,1H3/b5-2-.
What are the key properties of (2Z)-2-(hydroxymethylidene)-3-oxobutanal?
(2Z)-2-(hydroxymethylidene)-3-oxobutanal has a molecular weight of 114.10 g/mol, XLogP of 0.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(hydroxymethylidene)-3-oxobutanal is sourced from PubChem (CID 59124460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).