methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate

C11H14O5 — CID 102175697

IUPACmethyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate
SMILESC=C1CC(C/C=C/CO)(C(=O)OC)C(=O)O1
InChIInChI=1S/C11H14O5/c1-8-7-11(9(13)15-2,10(14)16-8)5-3-4-6-12/h3-4,12H,1,5-7H2,2H3/b4-3+
InChIKeyREJIEZKTWVOWAI-ONEGZZNKSA-N
MW226.23 g/mol
LogP0.55
Rot. Bonds4

About methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate

methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate (PubChem CID 102175697) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate
PubChem CID102175697
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Namemethyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate
SMILESC=C1CC(C/C=C/CO)(C(=O)OC)C(=O)O1
InChIInChI=1S/C11H14O5/c1-8-7-11(9(13)15-2,10(14)16-8)5-3-4-6-12/h3-4,12H,1,5-7H2,2H3/b4-3+
InChIKeyREJIEZKTWVOWAI-ONEGZZNKSA-N
XLogP0.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate 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 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The IUPAC name of methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate (CID 102175697) is methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate.
What is the SMILES notation for methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The canonical SMILES for methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate is C=C1CC(C/C=C/CO)(C(=O)OC)C(=O)O1.
What is the InChIKey of methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate?
The InChIKey is REJIEZKTWVOWAI-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H14O5/c1-8-7-11(9(13)15-2,10(14)16-8)5-3-4-6-12/h3-4,12H,1,5-7H2,2H3/b4-3+.
What are the key properties of methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate?
methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate has a molecular weight of 226.23 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-4-hydroxybut-2-enyl]-5-methylidene-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102175697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).