methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate

C10H14O4 — CID 10910482

IUPACmethyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
SMILESCC[C@@]1(/C=C/C(=O)OC)O[C@H]1C(C)=O
InChIInChI=1S/C10H14O4/c1-4-10(6-5-8(12)13-3)9(14-10)7(2)11/h5-6,9H,4H2,1-3H3/b6-5+/t9-,10-/m0/s1
InChIKeyMMSPQVTTZBJCDT-QEBMPYFUSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds4

About methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate

methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate (PubChem CID 10910482) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
PubChem CID10910482
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namemethyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
SMILESCC[C@@]1(/C=C/C(=O)OC)O[C@H]1C(C)=O
InChIInChI=1S/C10H14O4/c1-4-10(6-5-8(12)13-3)9(14-10)7(2)11/h5-6,9H,4H2,1-3H3/b6-5+/t9-,10-/m0/s1
InChIKeyMMSPQVTTZBJCDT-QEBMPYFUSA-N
XLogP0.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enyl acetate
CID 90725405
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
(5-ethyl-3,6-dioxoocta-1,7-dien-4-yl) (E)-2-methylbut-2-enoate
CID 141377778
(4R,7E,10S,13E,16S)-4,10,16-trimethyl-1,5-dioxacyclohexadeca-7,13-diene-2,6,9,12,15-pentone
CID 10427111
ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
CID 10609284
ethyl (E)-4-[2-methyl-3-(2-methylpropanoyl)oxiran-2-yl]but-2-enoate
CID 10705214
Ethyl 2-acetyl-2-methyl-4-oxo-1-oxaspiro[2.5]octa-5,7-diene-7-carboxylate
CID 10922938
methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
CID 11182875
[(3S,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
CID 11240706
[(3R,7S)-4-oxo-1-oxaspiro[2.4]hept-5-en-7-yl] acetate
CID 11423805
[(1R,2R)-2-methoxy-2-methyl-5-oxocyclopent-3-en-1-yl] acetate
CID 14566536
(4S,5S)-4,5-Bis(acetyloxy)-5-[(acetyloxy)methyl]-2-cyclopenten-1-one
CID 14845372

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate (CID 10910482) is methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate is CC[C@@]1(/C=C/C(=O)OC)O[C@H]1C(C)=O.
What is the InChIKey of methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate?
The InChIKey is MMSPQVTTZBJCDT-QEBMPYFUSA-N. The full InChI is InChI=1S/C10H14O4/c1-4-10(6-5-8(12)13-3)9(14-10)7(2)11/h5-6,9H,4H2,1-3H3/b6-5+/t9-,10-/m0/s1.
What are the key properties of methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate?
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate is sourced from PubChem (CID 10910482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).