ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate

C13H20O4 — CID 54308981

IUPACethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate
SMILESCCOC(=O)CC(=O)CCC=C[C@@H]1O[C@@H]1CC
InChIInChI=1S/C13H20O4/c1-3-11-12(17-11)8-6-5-7-10(14)9-13(15)16-4-2/h6,8,11-12H,3-5,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeySJOFWBZNNGMDJW-NEPJUHHUSA-N
MW240.30 g/mol
LogP2.02
Rot. Bonds8

About ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate

ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate (PubChem CID 54308981) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate
PubChem CID54308981
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate
SMILESCCOC(=O)CC(=O)CCC=C[C@@H]1O[C@@H]1CC
InChIInChI=1S/C13H20O4/c1-3-11-12(17-11)8-6-5-7-10(14)9-13(15)16-4-2/h6,8,11-12H,3-5,7,9H2,1-2H3/t11-,12+/m1/s1
InChIKeySJOFWBZNNGMDJW-NEPJUHHUSA-N
XLogP2.02
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate with MolForge

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Related Compounds

ethyl (E)-7-cyclopropyl-3-oxohept-6-enoate
CID 10013342
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341
methyl 9-[(2R,3R)-3-[(1E,5Z)-octa-1,5-dienyl]oxiran-2-yl]nonanoate
CID 11976915
diethyl 3,16-dioxooctadecanedioate
CID 23533061
methyl 3-oxonon-6-enoate
CID 54100813
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 54120364
ethyl 3-oxoheptanoate
CID 559036
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015
(4E,7E,10E,13E,15E,17E)-18-(3-ethyloxiran-2-yl)octadeca-4,7,10,13,15,17-hexaenoic acid
CID 25259380
ethyl 3-oxodec-9-enoate
CID 10036105

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate?
The IUPAC name of ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate (CID 54308981) is ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate?
The canonical SMILES for ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate is CCOC(=O)CC(=O)CCC=C[C@@H]1O[C@@H]1CC.
What is the InChIKey of ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate?
The InChIKey is SJOFWBZNNGMDJW-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-11-12(17-11)8-6-5-7-10(14)9-13(15)16-4-2/h6,8,11-12H,3-5,7,9H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate?
ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate has a molecular weight of 240.30 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2S,3R)-3-ethyloxiran-2-yl]-3-oxohept-6-enoate is sourced from PubChem (CID 54308981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).