ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate

C10H14O4 — CID 102261849

IUPACethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@]1(C=O)CO1
InChIInChI=1S/C10H14O4/c1-2-13-9(12)5-3-4-6-10(7-11)8-14-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+/t10-/m1/s1
InChIKeyJACNGNKNONRHSH-RXNUUUNCSA-N
MW198.22 g/mol
LogP0.85
Rot. Bonds6

About ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate

ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate (PubChem CID 102261849) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate
PubChem CID102261849
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Nameethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate
SMILESCCOC(=O)/C=C/CC[C@@]1(C=O)CO1
InChIInChI=1S/C10H14O4/c1-2-13-9(12)5-3-4-6-10(7-11)8-14-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+/t10-/m1/s1
InChIKeyJACNGNKNONRHSH-RXNUUUNCSA-N
XLogP0.85
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

Methyl 3-[4-oxo-1-(2-oxoethoxy)cyclohexa-2,5-dien-1-yl]propanoate
CID 101399371
5-(2-Formyloxiran-2-yl)pent-2-enoic acid;2-methylprop-2-enoic acid
CID 87088681
5-(2-Formyloxiran-2-yl)pent-2-enoic acid
CID 87088682
methane;methyl 3-ethyl-2-methyloxirane-2-carboxylate;methyl (E)-2-methylpent-2-enoate
CID 162151555
ethyl (E)-5-(3-acetyl-2-methyloxiran-2-yl)pent-2-enoate
CID 10609284
methyl 2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
CID 10631263
methyl (E)-3-[(2S,3R)-3-acetyl-2-ethyloxiran-2-yl]prop-2-enoate
CID 10910482
methyl (E)-3-[(2S,3R)-3-formyl-2-methyloxiran-2-yl]prop-2-enoate
CID 11182875
methyl (2R,3S)-2-ethenyl-3-[(Z)-3-oxoprop-1-enyl]oxirane-2-carboxylate
CID 21626748
methyl (E)-3-[(2R,3S)-3-acetyl-2-methyloxiran-2-yl]prop-2-enoate
CID 101251655

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate (CID 102261849) is ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate is CCOC(=O)/C=C/CC[C@@]1(C=O)CO1.
What is the InChIKey of ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate?
The InChIKey is JACNGNKNONRHSH-RXNUUUNCSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-13-9(12)5-3-4-6-10(7-11)8-14-10/h3,5,7H,2,4,6,8H2,1H3/b5-3+/t10-/m1/s1.
What are the key properties of ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate?
ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate has a molecular weight of 198.22 g/mol, XLogP of 0.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(2S)-2-formyloxiran-2-yl]pent-2-enoate is sourced from PubChem (CID 102261849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).