diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate

C14H22O5 — CID 11300206

IUPACdiethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate
SMILESC/C=C/CC(CC1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-4-7-8-14(9-11-10-19-11,12(15)17-5-2)13(16)18-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyODIQOFYDTZXFJG-QPJJXVBHSA-N
MW270.32 g/mol
LogP1.85
Rot. Bonds8

About diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate

diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate (PubChem CID 11300206) has the molecular formula C14H22O5 and a molecular weight of 270.32 g/mol. Its IUPAC name is diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate
PubChem CID11300206
Molecular FormulaC14H22O5
Molecular Weight270.32 g/mol
Exact Mass270.15
IUPAC Namediethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate
SMILESC/C=C/CC(CC1CO1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C14H22O5/c1-4-7-8-14(9-11-10-19-11,12(15)17-5-2)13(16)18-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+
InChIKeyODIQOFYDTZXFJG-QPJJXVBHSA-N
XLogP1.85
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.32
LogP ≤ 51.85
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

ethyl (3R)-3-[(E)-but-2-enyl]-2-oxooxane-3-carboxylate
CID 134969229
Diethyl 2-(oxiran-2-ylmethyl)-2-prop-2-enylpropanedioate
CID 10945040
Diethyl 2-(2-cyclopentylideneethyl)-2-(oxiran-2-ylmethyl)propanedioate
CID 11738430
2-Allyl-4-amyloxymethyl-2-ethoxycarbonyl-butanolide
CID 129741897
2-Allyl-4-propoxymethyl-2-ethoxycarbonyl-butanolide
CID 129742667
Ethyl 2-oxo-5-[(propan-2-yloxy)methyl]-3-(prop-2-en-1-yl)oxolane-3-carboxylate
CID 129759126
diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
CID 162410849
2-(Oxiran-2-ylmethyl)-2-prop-2-enylpropanedioic acid
CID 21652429
Diethyl 4-methoxycyclohex-3-ene-1,1-dicarboxylate
CID 130413768
diethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
CID 139639928
Diethyl 4-iodooxycyclohex-3-ene-1,1-dicarboxylate
CID 145625500
propan-2-yl 6-[(E)-hept-1-enyl]-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 149915713

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate?
The IUPAC name of diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate (CID 11300206) is diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate.
What is the SMILES notation for diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate?
The canonical SMILES for diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate is C/C=C/CC(CC1CO1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate?
The InChIKey is ODIQOFYDTZXFJG-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H22O5/c1-4-7-8-14(9-11-10-19-11,12(15)17-5-2)13(16)18-6-3/h4,7,11H,5-6,8-10H2,1-3H3/b7-4+.
What are the key properties of diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate?
diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate has a molecular weight of 270.32 g/mol, XLogP of 1.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-but-2-enyl]-2-(oxiran-2-ylmethyl)propanedioate is sourced from PubChem (CID 11300206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).