methyl 2-hydroxybut-3-enoate

C5H8O3 — CID 545123

IUPACmethyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OC
InChIInChI=1S/C5H8O3/c1-3-4(6)5(7)8-2/h3-4,6H,1H2,2H3
InChIKeyJBKTVPSFVUFSAO-UHFFFAOYSA-N
MW116.12 g/mol
LogP-0.29
Rot. Bonds2

About methyl 2-hydroxybut-3-enoate

methyl 2-hydroxybut-3-enoate (PubChem CID 545123) has the molecular formula C5H8O3 and a molecular weight of 116.12 g/mol. Its IUPAC name is methyl 2-hydroxybut-3-enoate.

Molecular Properties

Compound Namemethyl 2-hydroxybut-3-enoate
PubChem CID545123
Molecular FormulaC5H8O3
Molecular Weight116.12 g/mol
Exact Mass116.05
IUPAC Namemethyl 2-hydroxybut-3-enoate
SMILESC=CC(O)C(=O)OC
InChIInChI=1S/C5H8O3/c1-3-4(6)5(7)8-2/h3-4,6H,1H2,2H3
InChIKeyJBKTVPSFVUFSAO-UHFFFAOYSA-N
XLogP-0.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.12
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxybut-3-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxybut-3-enoate?
The IUPAC name of methyl 2-hydroxybut-3-enoate (CID 545123) is methyl 2-hydroxybut-3-enoate.
What is the SMILES notation for methyl 2-hydroxybut-3-enoate?
The canonical SMILES for methyl 2-hydroxybut-3-enoate is C=CC(O)C(=O)OC.
What is the InChIKey of methyl 2-hydroxybut-3-enoate?
The InChIKey is JBKTVPSFVUFSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3/c1-3-4(6)5(7)8-2/h3-4,6H,1H2,2H3.
What are the key properties of methyl 2-hydroxybut-3-enoate?
methyl 2-hydroxybut-3-enoate has a molecular weight of 116.12 g/mol, XLogP of -0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxybut-3-enoate is sourced from PubChem (CID 545123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).