bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate

C14H20O8 — CID 11109863

IUPACbis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)OCC
InChIInChI=1S/C14H20O8/c1-5-19-13(17)9(3)21-11(15)7-8-12(16)22-10(4)14(18)20-6-2/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyPVSLHMRMQFZKMW-GOPXOUGQSA-N
MW316.31 g/mol
LogP0.53
Rot. Bonds8

About bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate

bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate (PubChem CID 11109863) has the molecular formula C14H20O8 and a molecular weight of 316.31 g/mol. Its IUPAC name is bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate
PubChem CID11109863
Molecular FormulaC14H20O8
Molecular Weight316.31 g/mol
Exact Mass316.12
IUPAC Namebis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate
SMILESCCOC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)OCC
InChIInChI=1S/C14H20O8/c1-5-19-13(17)9(3)21-11(15)7-8-12(16)22-10(4)14(18)20-6-2/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1
InChIKeyPVSLHMRMQFZKMW-GOPXOUGQSA-N
XLogP0.53
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate (CID 11109863) is bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate is CCOC(=O)[C@H](C)OC(=O)/C=C/C(=O)O[C@@H](C)C(=O)OCC.
What is the InChIKey of bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate?
The InChIKey is PVSLHMRMQFZKMW-GOPXOUGQSA-N. The full InChI is InChI=1S/C14H20O8/c1-5-19-13(17)9(3)21-11(15)7-8-12(16)22-10(4)14(18)20-6-2/h7-10H,5-6H2,1-4H3/b8-7+/t9-,10-/m0/s1.
What are the key properties of bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate?
bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate has a molecular weight of 316.31 g/mol, XLogP of 0.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(2S)-1-ethoxy-1-oxopropan-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 11109863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).