3-hydroxy-2-methylprop-2-enal

C4H6O2 — CID 3036625

IUPAC3-hydroxy-2-methylprop-2-enal
SMILESCC(C=O)=CO
InChIInChI=1S/C4H6O2/c1-4(2-5)3-6/h2-3,5H,1H3
InChIKeyGJYMRMWAVJYYEK-UHFFFAOYSA-N
MW86.09 g/mol
LogP0.65
Rot. Bonds1

About 3-hydroxy-2-methylprop-2-enal

3-hydroxy-2-methylprop-2-enal (PubChem CID 3036625) has the molecular formula C4H6O2 and a molecular weight of 86.09 g/mol. Its IUPAC name is 3-hydroxy-2-methylprop-2-enal.

Molecular Properties

Compound Name3-hydroxy-2-methylprop-2-enal
PubChem CID3036625
Molecular FormulaC4H6O2
Molecular Weight86.09 g/mol
Exact Mass86.04
IUPAC Name3-hydroxy-2-methylprop-2-enal
SMILESCC(C=O)=CO
InChIInChI=1S/C4H6O2/c1-4(2-5)3-6/h2-3,5H,1H3
InChIKeyGJYMRMWAVJYYEK-UHFFFAOYSA-N
XLogP0.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-methylprop-2-enal?
The IUPAC name of 3-hydroxy-2-methylprop-2-enal (CID 3036625) is 3-hydroxy-2-methylprop-2-enal.
What is the SMILES notation for 3-hydroxy-2-methylprop-2-enal?
The canonical SMILES for 3-hydroxy-2-methylprop-2-enal is CC(C=O)=CO.
What is the InChIKey of 3-hydroxy-2-methylprop-2-enal?
The InChIKey is GJYMRMWAVJYYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O2/c1-4(2-5)3-6/h2-3,5H,1H3.
What are the key properties of 3-hydroxy-2-methylprop-2-enal?
3-hydroxy-2-methylprop-2-enal has a molecular weight of 86.09 g/mol, XLogP of 0.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methylprop-2-enal is sourced from PubChem (CID 3036625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).