diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate

C15H24O5 — CID 162410849

IUPACdiethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@H]1CO1)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-5-18-13(16)15(8-7-11(3)4,9-12-10-20-12)14(17)19-6-2/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1
InChIKeyLTHFDYVVIIKNJB-LBPRGKRZSA-N
MW284.35 g/mol
LogP2.24
Rot. Bonds8

About diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate

diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate (PubChem CID 162410849) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
PubChem CID162410849
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Namediethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate
SMILESCCOC(=O)C(CC=C(C)C)(C[C@H]1CO1)C(=O)OCC
InChIInChI=1S/C15H24O5/c1-5-18-13(16)15(8-7-11(3)4,9-12-10-20-12)14(17)19-6-2/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1
InChIKeyLTHFDYVVIIKNJB-LBPRGKRZSA-N
XLogP2.24
TPSA65.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.24
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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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The IUPAC name of diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate (CID 162410849) is diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The canonical SMILES for diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate is CCOC(=O)C(CC=C(C)C)(C[C@H]1CO1)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
The InChIKey is LTHFDYVVIIKNJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-13(16)15(8-7-11(3)4,9-12-10-20-12)14(17)19-6-2/h7,12H,5-6,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate?
diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate has a molecular weight of 284.35 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbut-2-enyl)-2-[[(2S)-oxiran-2-yl]methyl]propanedioate is sourced from PubChem (CID 162410849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).