4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one

C12H20O4 — CID 10846962

IUPAC4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one
SMILESCO[C@H]1C[C@H](CCC(C)=O)/C(=C\CO)CO1
InChIInChI=1S/C12H20O4/c1-9(14)3-4-10-7-12(15-2)16-8-11(10)5-6-13/h5,10,12-13H,3-4,6-8H2,1-2H3/b11-5-/t10-,12+/m0/s1
InChIKeyMNLPKAXLIKEMBI-YFVZMKLFSA-N
MW228.29 g/mol
LogP1.28
Rot. Bonds5

About 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one

4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one (PubChem CID 10846962) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one
PubChem CID10846962
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one
SMILESCO[C@H]1C[C@H](CCC(C)=O)/C(=C\CO)CO1
InChIInChI=1S/C12H20O4/c1-9(14)3-4-10-7-12(15-2)16-8-11(10)5-6-13/h5,10,12-13H,3-4,6-8H2,1-2H3/b11-5-/t10-,12+/m0/s1
InChIKeyMNLPKAXLIKEMBI-YFVZMKLFSA-N
XLogP1.28
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one 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 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one?
The IUPAC name of 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one (CID 10846962) is 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one?
The canonical SMILES for 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one is CO[C@H]1C[C@H](CCC(C)=O)/C(=C\CO)CO1.
What is the InChIKey of 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one?
The InChIKey is MNLPKAXLIKEMBI-YFVZMKLFSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(14)3-4-10-7-12(15-2)16-8-11(10)5-6-13/h5,10,12-13H,3-4,6-8H2,1-2H3/b11-5-/t10-,12+/m0/s1.
What are the key properties of 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one?
4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one has a molecular weight of 228.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,4S,5E)-5-(2-hydroxyethylidene)-2-methoxyoxan-4-yl]butan-2-one is sourced from PubChem (CID 10846962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).