diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate

C12H18O5 — CID 134889935

IUPACdiethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/[C@@H]1O[C@H]1C)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-15-11(13)9(12(14)16-5-2)6-7-10-8(3)17-10/h6-10H,4-5H2,1-3H3/b7-6+/t8-,10-/m0/s1
InChIKeyILUVIWVNRLNZMU-ANAVPXRGSA-N
MW242.27 g/mol
LogP1.07
Rot. Bonds6

About diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate

diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate (PubChem CID 134889935) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate
PubChem CID134889935
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namediethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate
SMILESCCOC(=O)C(/C=C/[C@@H]1O[C@H]1C)C(=O)OCC
InChIInChI=1S/C12H18O5/c1-4-15-11(13)9(12(14)16-5-2)6-7-10-8(3)17-10/h6-10H,4-5H2,1-3H3/b7-6+/t8-,10-/m0/s1
InChIKeyILUVIWVNRLNZMU-ANAVPXRGSA-N
XLogP1.07
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

triethyl (E)-prop-2-ene-1,1,3-tricarboxylate
CID 5960955
dimethyl 2-[(E,1R)-1-acetyloxy-4-methylpent-2-enyl]-2-methylpropanedioate
CID 15185853
dimethyl 2-[(E,3S)-3-acetyloxybut-1-enyl]-2-methylpropanedioate
CID 101109047
dimethyl 2-[(E)-3-(oxiran-2-yl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 134894247
3-Acetoxy-2-methyl-hex-4-enoic acid, methyl ester
CID 5363449
5-Acetoxy-2-methyl-hex-3-enoic acid, methyl ester
CID 5363589
diethyl 2-[(E)-4-acetyloxybut-2-enyl]propanedioate
CID 10707312
3-O-[(E)-5-acetyloxy-4-methylhept-3-enyl] 1-O-methyl propanedioate
CID 56850898
methyl (E)-3,6-diacetyloxyhex-4-enoate
CID 20274785
methyl (E)-3,6-diacetyloxyhept-4-enoate
CID 20274786
bis[(E)-hex-3-en-2-yl] propanedioate
CID 21462285
1-O-(4-acetyloxycyclopent-2-en-1-yl) 3-O-tert-butyl propanedioate
CID 21527915

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate (CID 134889935) is diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate is CCOC(=O)C(/C=C/[C@@H]1O[C@H]1C)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate?
The InChIKey is ILUVIWVNRLNZMU-ANAVPXRGSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-11(13)9(12(14)16-5-2)6-7-10-8(3)17-10/h6-10H,4-5H2,1-3H3/b7-6+/t8-,10-/m0/s1.
What are the key properties of diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate?
diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-2-[(2S,3S)-3-methyloxiran-2-yl]ethenyl]propanedioate is sourced from PubChem (CID 134889935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).