methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate

C12H16O4 — CID 12898045

IUPACmethyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/C=O
InChIInChI=1S/C12H16O4/c1-15-12(14)8-5-7-11-10(16-11)6-3-2-4-9-13/h2-4,6,9-11H,5,7-8H2,1H3/b4-2+,6-3+/t10-,11-/m1/s1
InChIKeyVNDZNEGDVPXXAI-SWQLPMSKSA-N
MW224.26 g/mol
LogP1.41
Rot. Bonds7

About methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate

methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate (PubChem CID 12898045) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
PubChem CID12898045
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Namemethyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCOC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/C=O
InChIInChI=1S/C12H16O4/c1-15-12(14)8-5-7-11-10(16-11)6-3-2-4-9-13/h2-4,6,9-11H,5,7-8H2,1H3/b4-2+,6-3+/t10-,11-/m1/s1
InChIKeyVNDZNEGDVPXXAI-SWQLPMSKSA-N
XLogP1.41
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The IUPAC name of methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate (CID 12898045) is methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate.
What is the SMILES notation for methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The canonical SMILES for methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate is COC(=O)CCC[C@H]1O[C@@H]1/C=C/C=C/C=O.
What is the InChIKey of methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The InChIKey is VNDZNEGDVPXXAI-SWQLPMSKSA-N. The full InChI is InChI=1S/C12H16O4/c1-15-12(14)8-5-7-11-10(16-11)6-3-2-4-9-13/h2-4,6,9-11H,5,7-8H2,1H3/b4-2+,6-3+/t10-,11-/m1/s1.
What are the key properties of methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate has a molecular weight of 224.26 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 12898045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).