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

C13H18O4 — CID 11128343

IUPACethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=O
InChIInChI=1S/C13H18O4/c1-2-16-13(15)9-6-8-12-11(17-12)7-4-3-5-10-14/h3-5,7,10-12H,2,6,8-9H2,1H3/b5-3+,7-4+/t11-,12-/m0/s1
InChIKeyNDMKLYFOPJCTCI-UFOOSZDRSA-N
MW238.28 g/mol
LogP1.80
Rot. Bonds8

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

ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate (PubChem CID 11128343) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
PubChem CID11128343
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Nameethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate
SMILESCCOC(=O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=O
InChIInChI=1S/C13H18O4/c1-2-16-13(15)9-6-8-12-11(17-12)7-4-3-5-10-14/h3-5,7,10-12H,2,6,8-9H2,1H3/b5-3+,7-4+/t11-,12-/m0/s1
InChIKeyNDMKLYFOPJCTCI-UFOOSZDRSA-N
XLogP1.80
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.80
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 ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The IUPAC name of ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate (CID 11128343) is ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate.
What is the SMILES notation for ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The canonical SMILES for ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate is CCOC(=O)CCC[C@@H]1O[C@H]1/C=C/C=C/C=O.
What is the InChIKey of ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
The InChIKey is NDMKLYFOPJCTCI-UFOOSZDRSA-N. The full InChI is InChI=1S/C13H18O4/c1-2-16-13(15)9-6-8-12-11(17-12)7-4-3-5-10-14/h3-5,7,10-12H,2,6,8-9H2,1H3/b5-3+,7-4+/t11-,12-/m0/s1.
What are the key properties of ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate?
ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate has a molecular weight of 238.28 g/mol, XLogP of 1.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S,3S)-3-[(1E,3E)-5-oxopenta-1,3-dienyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 11128343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).